1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C94H85Cl4N23O21S8 — CID 158042439

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc4c(cc3c2=O)CCN4)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O6S2.C25H25ClN6O5S2.C23H19ClN6O5S2.C21H16ClN5O5S2/c26-21-7-8-22(39-21)40(36,37)30-24(34)28-16-1-4-18(5-2-16)32-23(33)19-6-3-17(15-20(19)29-25(32)35)27-9-10-31-11-13-38-14-12-31;26-21-9-10-22(38-21)39(36,37)30-24(34)28-16-3-6-18(7-4-16)32-23(33)19-8-5-17(15-20(19)29-25(32)35)27-11-14-31-12-1-2-13-31;1-29-11-10-25-20(29)13-2-7-16-17(12-13)27-23(33)30(21(16)31)15-5-3-14(4-6-15)26-22(32)28-37(34,35)19-9-8-18(24)36-19;22-17-5-6-18(33-17)34(31,32)26-20(29)24-12-1-3-13(4-2-12)27-19(28)14-9-11-7-8-23-15(11)10-16(14)25-21(27)30/h1-8,15,27H,9-14H2,(H,29,35)(H2,28,30,34);3-10,15,27H,1-2,11-14H2,(H,29,35)(H2,28,30,34);2-9,12H,10-11H2,1H3,(H,27,33)(H2,26,28,32);1-6,9-10,23H,7-8H2,(H,25,30)(H2,24,26,29)
InChIKeyFIMZUNJIABONNQ-UHFFFAOYSA-N
MW2271.20 g/mol
LogP11.53
Rot. Bonds25

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 158042439) has the molecular formula C94H85Cl4N23O21S8 and a molecular weight of 2271.20 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID158042439
Molecular FormulaC94H85Cl4N23O21S8
Molecular Weight2271.20 g/mol
Exact Mass2267.28
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc4c(cc3c2=O)CCN4)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O6S2.C25H25ClN6O5S2.C23H19ClN6O5S2.C21H16ClN5O5S2/c26-21-7-8-22(39-21)40(36,37)30-24(34)28-16-1-4-18(5-2-16)32-23(33)19-6-3-17(15-20(19)29-25(32)35)27-9-10-31-11-13-38-14-12-31;26-21-9-10-22(38-21)39(36,37)30-24(34)28-16-3-6-18(7-4-16)32-23(33)19-8-5-17(15-20(19)29-25(32)35)27-11-14-31-12-1-2-13-31;1-29-11-10-25-20(29)13-2-7-16-17(12-13)27-23(33)30(21(16)31)15-5-3-14(4-6-15)26-22(32)28-37(34,35)19-9-8-18(24)36-19;22-17-5-6-18(33-17)34(31,32)26-20(29)24-12-1-3-13(4-2-12)27-19(28)14-9-11-7-8-23-15(11)10-16(14)25-21(27)30/h1-8,15,27H,9-14H2,(H,29,35)(H2,28,30,34);3-10,15,27H,1-2,11-14H2,(H,29,35)(H2,28,30,34);2-9,12H,10-11H2,1H3,(H,27,33)(H2,26,28,32);1-6,9-10,23H,7-8H2,(H,25,30)(H2,24,26,29)
InChIKeyFIMZUNJIABONNQ-UHFFFAOYSA-N
XLogP11.53
TPSA587.92 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002271.20
LogP ≤ 511.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 158042439) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is CN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc4c(cc3c2=O)CCN4)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is FIMZUNJIABONNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S2.C25H25ClN6O5S2.C23H19ClN6O5S2.C21H16ClN5O5S2/c26-21-7-8-22(39-21)40(36,37)30-24(34)28-16-1-4-18(5-2-16)32-23(33)19-6-3-17(15-20(19)29-25(32)35)27-9-10-31-11-13-38-14-12-31;26-21-9-10-22(38-21)39(36,37)30-24(34)28-16-3-6-18(7-4-16)32-23(33)19-8-5-17(15-20(19)29-25(32)35)27-11-14-31-12-1-2-13-31;1-29-11-10-25-20(29)13-2-7-16-17(12-13)27-23(33)30(21(16)31)15-5-3-14(4-6-15)26-22(32)28-37(34,35)19-9-8-18(24)36-19;22-17-5-6-18(33-17)34(31,32)26-20(29)24-12-1-3-13(4-2-12)27-19(28)14-9-11-7-8-23-15(11)10-16(14)25-21(27)30/h1-8,15,27H,9-14H2,(H,29,35)(H2,28,30,34);3-10,15,27H,1-2,11-14H2,(H,29,35)(H2,28,30,34);2-9,12H,10-11H2,1H3,(H,27,33)(H2,26,28,32);1-6,9-10,23H,7-8H2,(H,25,30)(H2,24,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 2271.20 g/mol, XLogP of 11.53, 25 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 158042439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).