1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea

C21H15ClIN3O5S2 — CID 71072475

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea
SMILESCOc1ccc2[nH]cc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)c(=O)c2c1
InChIInChI=1S/C21H15ClIN3O5S2/c1-31-12-3-5-17-14(9-12)20(27)15(10-24-17)13-4-2-11(8-16(13)23)25-21(28)26-33(29,30)19-7-6-18(22)32-19/h2-10H,1H3,(H,24,27)(H2,25,26,28)
InChIKeySWFVYMDYJHJVHJ-UHFFFAOYSA-N
MW615.86 g/mol
LogP5.03
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea (PubChem CID 71072475) has the molecular formula C21H15ClIN3O5S2 and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea
PubChem CID71072475
Molecular FormulaC21H15ClIN3O5S2
Molecular Weight615.86 g/mol
Exact Mass614.92
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea
SMILESCOc1ccc2[nH]cc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)c(=O)c2c1
InChIInChI=1S/C21H15ClIN3O5S2/c1-31-12-3-5-17-14(9-12)20(27)15(10-24-17)13-4-2-11(8-16(13)23)25-21(28)26-33(29,30)19-7-6-18(22)32-19/h2-10H,1H3,(H,24,27)(H2,25,26,28)
InChIKeySWFVYMDYJHJVHJ-UHFFFAOYSA-N
XLogP5.03
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea (CID 71072475) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea is COc1ccc2[nH]cc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?
The InChIKey is SWFVYMDYJHJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN3O5S2/c1-31-12-3-5-17-14(9-12)20(27)15(10-24-17)13-4-2-11(8-16(13)23)25-21(28)26-33(29,30)19-7-6-18(22)32-19/h2-10H,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea has a molecular weight of 615.86 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea is sourced from PubChem (CID 71072475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).