1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C26H18ClF2N5O5S2 — CID 11157844

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H18ClF2N5O5S2/c27-22-9-10-23(40-22)41(38,39)33-25(36)31-15-2-5-17(6-3-15)34-24(35)18-7-4-16(12-21(18)32-26(34)37)30-13-14-1-8-19(28)20(29)11-14/h1-12,30H,13H2,(H,32,37)(H2,31,33,36)
InChIKeyDIOWPTYQWZUZKA-UHFFFAOYSA-N
MW618.04 g/mol
LogP4.79
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 11157844) has the molecular formula C26H18ClF2N5O5S2 and a molecular weight of 618.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID11157844
Molecular FormulaC26H18ClF2N5O5S2
Molecular Weight618.04 g/mol
Exact Mass617.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H18ClF2N5O5S2/c27-22-9-10-23(40-22)41(38,39)33-25(36)31-15-2-5-17(6-3-15)34-24(35)18-7-4-16(12-21(18)32-26(34)37)30-13-14-1-8-19(28)20(29)11-14/h1-12,30H,13H2,(H,32,37)(H2,31,33,36)
InChIKeyDIOWPTYQWZUZKA-UHFFFAOYSA-N
XLogP4.79
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.04
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 11157844) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)c(F)c4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is DIOWPTYQWZUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N5O5S2/c27-22-9-10-23(40-22)41(38,39)33-25(36)31-15-2-5-17(6-3-15)34-24(35)18-7-4-16(12-21(18)32-26(34)37)30-13-14-1-8-19(28)20(29)11-14/h1-12,30H,13H2,(H,32,37)(H2,31,33,36).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 618.04 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3,4-difluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 11157844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).