1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea

C27H29ClN6O4S2 — CID 59484570

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESCc1nc2cc(NCCC3CCCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C27H29ClN6O4S2/c1-17-31-22-15-19(29-14-13-18-5-3-2-4-6-18)7-9-21(22)26(35)34(17)24-11-8-20(16-30-24)32-27(36)33-40(37,38)25-12-10-23(28)39-25/h7-12,15-16,18,29H,2-6,13-14H2,1H3,(H2,32,33,36)
InChIKeyUCYUDMFZOIORDK-UHFFFAOYSA-N
MW601.15 g/mol
LogP5.70
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 59484570) has the molecular formula C27H29ClN6O4S2 and a molecular weight of 601.15 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
PubChem CID59484570
Molecular FormulaC27H29ClN6O4S2
Molecular Weight601.15 g/mol
Exact Mass600.14
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESCc1nc2cc(NCCC3CCCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C27H29ClN6O4S2/c1-17-31-22-15-19(29-14-13-18-5-3-2-4-6-18)7-9-21(22)26(35)34(17)24-11-8-20(16-30-24)32-27(36)33-40(37,38)25-12-10-23(28)39-25/h7-12,15-16,18,29H,2-6,13-14H2,1H3,(H2,32,33,36)
InChIKeyUCYUDMFZOIORDK-UHFFFAOYSA-N
XLogP5.70
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.15
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (CID 59484570) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is Cc1nc2cc(NCCC3CCCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The InChIKey is UCYUDMFZOIORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4S2/c1-17-31-22-15-19(29-14-13-18-5-3-2-4-6-18)7-9-21(22)26(35)34(17)24-11-8-20(16-30-24)32-27(36)33-40(37,38)25-12-10-23(28)39-25/h7-12,15-16,18,29H,2-6,13-14H2,1H3,(H2,32,33,36).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 601.15 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 59484570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).