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

C27H21ClFN5O5S2 — CID 21056469

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCc1c(F)cccc1CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H21ClFN5O5S2/c1-15-16(3-2-4-21(15)29)14-30-18-7-10-20-22(13-18)32-27(37)34(25(20)35)19-8-5-17(6-9-19)31-26(36)33-41(38,39)24-12-11-23(28)40-24/h2-13,30H,14H2,1H3,(H,32,37)(H2,31,33,36)
InChIKeyVUIPWMWDAQLHHP-UHFFFAOYSA-N
MW614.08 g/mol
LogP4.96
Rot. Bonds7

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 21056469) has the molecular formula C27H21ClFN5O5S2 and a molecular weight of 614.08 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID21056469
Molecular FormulaC27H21ClFN5O5S2
Molecular Weight614.08 g/mol
Exact Mass613.07
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCc1c(F)cccc1CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H21ClFN5O5S2/c1-15-16(3-2-4-21(15)29)14-30-18-7-10-20-22(13-18)32-27(37)34(25(20)35)19-8-5-17(6-9-19)31-26(36)33-41(38,39)24-12-11-23(28)40-24/h2-13,30H,14H2,1H3,(H,32,37)(H2,31,33,36)
InChIKeyVUIPWMWDAQLHHP-UHFFFAOYSA-N
XLogP4.96
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.08
LogP ≤ 54.96
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-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 21056469) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is Cc1c(F)cccc1CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is VUIPWMWDAQLHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O5S2/c1-15-16(3-2-4-21(15)29)14-30-18-7-10-20-22(13-18)32-27(37)34(25(20)35)19-8-5-17(6-9-19)31-26(36)33-41(38,39)24-12-11-23(28)40-24/h2-13,30H,14H2,1H3,(H,32,37)(H2,31,33,36).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(3-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 614.08 g/mol, XLogP of 4.96, 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-fluoro-2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 21056469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).