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

C23H24ClN7O4S2 — CID 20799977

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESCc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C23H24ClN7O4S2/c1-14-27-18-12-15(25-10-11-30(2)3)4-6-17(18)22(32)31(14)20-8-5-16(13-26-20)28-23(33)29-37(34,35)21-9-7-19(24)36-21/h4-9,12-13,25H,10-11H2,1-3H3,(H2,28,29,33)
InChIKeyUMJYYLUEWOJRNC-UHFFFAOYSA-N
MW562.08 g/mol
LogP3.29
Rot. Bonds8

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 20799977) has the molecular formula C23H24ClN7O4S2 and a molecular weight of 562.08 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
PubChem CID20799977
Molecular FormulaC23H24ClN7O4S2
Molecular Weight562.08 g/mol
Exact Mass561.10
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESCc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C23H24ClN7O4S2/c1-14-27-18-12-15(25-10-11-30(2)3)4-6-17(18)22(32)31(14)20-8-5-16(13-26-20)28-23(33)29-37(34,35)21-9-7-19(24)36-21/h4-9,12-13,25H,10-11H2,1-3H3,(H2,28,29,33)
InChIKeyUMJYYLUEWOJRNC-UHFFFAOYSA-N
XLogP3.29
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.08
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (CID 20799977) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is Cc1nc2cc(NCCN(C)C)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-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The InChIKey is UMJYYLUEWOJRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O4S2/c1-14-27-18-12-15(25-10-11-30(2)3)4-6-17(18)22(32)31(14)20-8-5-16(13-26-20)28-23(33)29-37(34,35)21-9-7-19(24)36-21/h4-9,12-13,25H,10-11H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 562.08 g/mol, XLogP of 3.29, 8 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-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).