3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)

C113H91Cl5N12O25S10 — CID 158307211

IUPAC3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)
SMILESCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClN3O5S2.C23H20ClN3O5S2.3C22H17ClN2O5S2/c25-21-9-10-22(34-21)35(32,33)13-18(29)11-14-1-6-17(7-2-14)28-23(30)19-8-5-16(26-15-3-4-15)12-20(19)27-24(28)31;1-2-25-15-5-8-18-19(12-15)26-23(30)27(22(18)29)16-6-3-14(4-7-16)11-17(28)13-34(31,32)21-10-9-20(24)33-21;1-13-2-7-18-17(10-13)21(27)25(22(28)24-18)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20;2*1-13-2-7-17-18(10-13)24-22(28)25(21(17)27)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20/h1-2,5-10,12,15,26H,3-4,11,13H2,(H,27,31);3-10,12,25H,2,11,13H2,1H3,(H,26,30);3*2-10H,11-12H2,1H3,(H,24,28)
InChIKeyGNFNHUPTZUPHJP-UHFFFAOYSA-N
MW2514.96 g/mol
LogP16.83
Rot. Bonds34

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) (PubChem CID 158307211) has the molecular formula C113H91Cl5N12O25S10 and a molecular weight of 2514.96 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione).

Molecular Properties

Compound Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)
PubChem CID158307211
Molecular FormulaC113H91Cl5N12O25S10
Molecular Weight2514.96 g/mol
Exact Mass2510.19
IUPAC Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)
SMILESCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClN3O5S2.C23H20ClN3O5S2.3C22H17ClN2O5S2/c25-21-9-10-22(34-21)35(32,33)13-18(29)11-14-1-6-17(7-2-14)28-23(30)19-8-5-16(26-15-3-4-15)12-20(19)27-24(28)31;1-2-25-15-5-8-18-19(12-15)26-23(30)27(22(18)29)16-6-3-14(4-7-16)11-17(28)13-34(31,32)21-10-9-20(24)33-21;1-13-2-7-18-17(10-13)21(27)25(22(28)24-18)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20;2*1-13-2-7-17-18(10-13)24-22(28)25(21(17)27)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20/h1-2,5-10,12,15,26H,3-4,11,13H2,(H,27,31);3-10,12,25H,2,11,13H2,1H3,(H,26,30);3*2-10H,11-12H2,1H3,(H,24,28)
InChIKeyGNFNHUPTZUPHJP-UHFFFAOYSA-N
XLogP16.83
TPSA554.41 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.96
LogP ≤ 516.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)?
The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) (CID 158307211) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione).
What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)?
The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) is CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)?
The InChIKey is GNFNHUPTZUPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2.C23H20ClN3O5S2.3C22H17ClN2O5S2/c25-21-9-10-22(34-21)35(32,33)13-18(29)11-14-1-6-17(7-2-14)28-23(30)19-8-5-16(26-15-3-4-15)12-20(19)27-24(28)31;1-2-25-15-5-8-18-19(12-15)26-23(30)27(22(18)29)16-6-3-14(4-7-16)11-17(28)13-34(31,32)21-10-9-20(24)33-21;1-13-2-7-18-17(10-13)21(27)25(22(28)24-18)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20;2*1-13-2-7-17-18(10-13)24-22(28)25(21(17)27)15-5-3-14(4-6-15)11-16(26)12-32(29,30)20-9-8-19(23)31-20/h1-2,5-10,12,15,26H,3-4,11,13H2,(H,27,31);3-10,12,25H,2,11,13H2,1H3,(H,26,30);3*2-10H,11-12H2,1H3,(H,24,28).
What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione)?
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) has a molecular weight of 2514.96 g/mol, XLogP of 16.83, 34 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(ethylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-1H-quinazoline-2,4-dione;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-quinazoline-2,4-dione) is sourced from PubChem (CID 158307211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).