1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea

C19H14ClN5O7S3 — CID 67966406

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea
SMILESCS(=O)(=O)c1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1
InChIInChI=1S/C19H14ClN5O7S3/c1-34(29,30)11-3-4-13-12(8-11)17(26)25(19(28)23-13)15-6-2-10(9-21-15)22-18(27)24-35(31,32)16-7-5-14(20)33-16/h2-9H,1H3,(H,23,28)(H2,22,24,27)
InChIKeyQLHBIBDMSFIUEU-UHFFFAOYSA-N
MW556.00 g/mol
LogP1.70
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea (PubChem CID 67966406) has the molecular formula C19H14ClN5O7S3 and a molecular weight of 556.00 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea
PubChem CID67966406
Molecular FormulaC19H14ClN5O7S3
Molecular Weight556.00 g/mol
Exact Mass554.97
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea
SMILESCS(=O)(=O)c1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1
InChIInChI=1S/C19H14ClN5O7S3/c1-34(29,30)11-3-4-13-12(8-11)17(26)25(19(28)23-13)15-6-2-10(9-21-15)22-18(27)24-35(31,32)16-7-5-14(20)33-16/h2-9H,1H3,(H,23,28)(H2,22,24,27)
InChIKeyQLHBIBDMSFIUEU-UHFFFAOYSA-N
XLogP1.70
TPSA177.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.00
LogP ≤ 51.70
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-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea (CID 67966406) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea is CS(=O)(=O)c1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea?
The InChIKey is QLHBIBDMSFIUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O7S3/c1-34(29,30)11-3-4-13-12(8-11)17(26)25(19(28)23-13)15-6-2-10(9-21-15)22-18(27)24-35(31,32)16-7-5-14(20)33-16/h2-9H,1H3,(H,23,28)(H2,22,24,27).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea has a molecular weight of 556.00 g/mol, XLogP of 1.70, 5 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-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea is sourced from PubChem (CID 67966406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).