1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C20H15ClFN5O4S2 — CID 11191404

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1F
InChIInChI=1S/C20H15ClFN5O4S2/c1-23-15-8-11-6-7-27(19(28)13(11)9-14(15)22)17-4-2-12(10-24-17)25-20(29)26-33(30,31)18-5-3-16(21)32-18/h2-10,23H,1H3,(H2,25,26,29)
InChIKeyBVLOJIUWCDULRZ-UHFFFAOYSA-N
MW507.96 g/mol
LogP3.79
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 11191404) has the molecular formula C20H15ClFN5O4S2 and a molecular weight of 507.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID11191404
Molecular FormulaC20H15ClFN5O4S2
Molecular Weight507.96 g/mol
Exact Mass507.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1F
InChIInChI=1S/C20H15ClFN5O4S2/c1-23-15-8-11-6-7-27(19(28)13(11)9-14(15)22)17-4-2-12(10-24-17)25-20(29)26-33(30,31)18-5-3-16(21)32-18/h2-10,23H,1H3,(H2,25,26,29)
InChIKeyBVLOJIUWCDULRZ-UHFFFAOYSA-N
XLogP3.79
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 11191404) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is BVLOJIUWCDULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O4S2/c1-23-15-8-11-6-7-27(19(28)13(11)9-14(15)22)17-4-2-12(10-24-17)25-20(29)26-33(30,31)18-5-3-16(21)32-18/h2-10,23H,1H3,(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 507.96 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 11191404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).