1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea

C21H16ClFN4O5S2 — CID 10229890

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(c1)NC(=O)C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C21H16ClFN4O5S2/c1-24-10-2-5-13-15(9-10)26-20(29)18(19(13)28)12-4-3-11(8-14(12)23)25-21(30)27-34(31,32)17-7-6-16(22)33-17/h2-9,18,24H,1H3,(H,26,29)(H2,25,27,30)
InChIKeyMOWXXKMFYPHKOP-UHFFFAOYSA-N
MW522.97 g/mol
LogP4.01
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea (PubChem CID 10229890) has the molecular formula C21H16ClFN4O5S2 and a molecular weight of 522.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea
PubChem CID10229890
Molecular FormulaC21H16ClFN4O5S2
Molecular Weight522.97 g/mol
Exact Mass522.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(c1)NC(=O)C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C21H16ClFN4O5S2/c1-24-10-2-5-13-15(9-10)26-20(29)18(19(13)28)12-4-3-11(8-14(12)23)25-21(30)27-34(31,32)17-7-6-16(22)33-17/h2-9,18,24H,1H3,(H,26,29)(H2,25,27,30)
InChIKeyMOWXXKMFYPHKOP-UHFFFAOYSA-N
XLogP4.01
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea (CID 10229890) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea is CNc1ccc2c(c1)NC(=O)C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea?
The InChIKey is MOWXXKMFYPHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O5S2/c1-24-10-2-5-13-15(9-10)26-20(29)18(19(13)28)12-4-3-11(8-14(12)23)25-21(30)27-34(31,32)17-7-6-16(22)33-17/h2-9,18,24H,1H3,(H,26,29)(H2,25,27,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea has a molecular weight of 522.97 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinolin-3-yl]phenyl]urea is sourced from PubChem (CID 10229890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).