1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea

C24H20ClFN4O4S2 — CID 21027639

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClFN4O4S2/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31/h5-14H,1-4H2,(H2,28,29,32)
InChIKeyUPDSHWPOBZKSBL-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.41
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea (PubChem CID 21027639) has the molecular formula C24H20ClFN4O4S2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea
PubChem CID21027639
Molecular FormulaC24H20ClFN4O4S2
Molecular Weight547.03 g/mol
Exact Mass546.06
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20ClFN4O4S2/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31/h5-14H,1-4H2,(H2,28,29,32)
InChIKeyUPDSHWPOBZKSBL-UHFFFAOYSA-N
XLogP5.41
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799313
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea
CID 67966335
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 67966461
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 21027641
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea
CID 157270885
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799930
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799830
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799929
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxoquinazolin-3-yl)-3-pyridinyl]urea
CID 20799933
1-[3-chloro-4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799150
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 10186251
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
CID 67966292

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea (CID 21027639) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea is O=C(Nc1ccc(-n2cnc3cc(C4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea?
The InChIKey is UPDSHWPOBZKSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2/c25-21-9-10-22(35-21)36(33,34)29-24(32)28-16-6-8-20(18(26)12-16)30-13-27-19-11-15(14-3-1-2-4-14)5-7-17(19)23(30)31/h5-14H,1-4H2,(H2,28,29,32).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea has a molecular weight of 547.03 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea is sourced from PubChem (CID 21027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).