1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea

C25H26ClN7O4S2 — CID 20799930

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H26ClN7O4S2/c26-21-7-9-23(38-21)39(36,37)31-25(35)30-18-5-8-22(28-15-18)33-16-29-20-14-17(4-6-19(20)24(33)34)27-10-3-13-32-11-1-2-12-32/h4-9,14-16,27H,1-3,10-13H2,(H2,30,31,35)
InChIKeyKLUNFFVJXZBDSQ-UHFFFAOYSA-N
MW588.12 g/mol
LogP3.90
Rot. Bonds9

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 20799930) has the molecular formula C25H26ClN7O4S2 and a molecular weight of 588.12 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
PubChem CID20799930
Molecular FormulaC25H26ClN7O4S2
Molecular Weight588.12 g/mol
Exact Mass587.12
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H26ClN7O4S2/c26-21-7-9-23(38-21)39(36,37)31-25(35)30-18-5-8-22(28-15-18)33-16-29-20-14-17(4-6-19(20)24(33)34)27-10-3-13-32-11-1-2-12-32/h4-9,14-16,27H,1-3,10-13H2,(H2,30,31,35)
InChIKeyKLUNFFVJXZBDSQ-UHFFFAOYSA-N
XLogP3.90
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.12
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 44446390
N-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide
CID 132464575
4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 9807445
N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]-4-(dimethylamino)benzamide
CID 9830502
4-chloro-N-[[5-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 9850400
4-chloro-N-[[5-[[2-oxo-2-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]ethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
CID 9851139
4-chloro-N-[[5-[[2-oxo-2-[2-[[3-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]ethyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
CID 9916181
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 11191404
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea
CID 11225950
4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide
CID 11365350
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-pyridinyl]urea
CID 11375612
1-[5-Chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799330

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea (CID 20799930) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?
The InChIKey is KLUNFFVJXZBDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O4S2/c26-21-7-9-23(38-21)39(36,37)31-25(35)30-18-5-8-22(28-15-18)33-16-29-20-14-17(4-6-19(20)24(33)34)27-10-3-13-32-11-1-2-12-32/h4-9,14-16,27H,1-3,10-13H2,(H2,30,31,35).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 588.12 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).