1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea

C20H17ClFN5O5S2 — CID 11620668

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)nc1)C(C)O2
InChIInChI=1S/C20H17ClFN5O5S2/c1-10-27(19(28)12-7-13(22)14(23-2)8-15(12)32-10)11-3-5-17(24-9-11)25-20(29)26-34(30,31)18-6-4-16(21)33-18/h3-10,23H,1-2H3,(H2,24,25,26,29)
InChIKeyGKJGYNAMPNMACF-UHFFFAOYSA-N
MW525.97 g/mol
LogP3.87
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea (PubChem CID 11620668) has the molecular formula C20H17ClFN5O5S2 and a molecular weight of 525.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea
PubChem CID11620668
Molecular FormulaC20H17ClFN5O5S2
Molecular Weight525.97 g/mol
Exact Mass525.03
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)nc1)C(C)O2
InChIInChI=1S/C20H17ClFN5O5S2/c1-10-27(19(28)12-7-13(22)14(23-2)8-15(12)32-10)11-3-5-17(24-9-11)25-20(29)26-34(30,31)18-6-4-16(21)33-18/h3-10,23H,1-2H3,(H2,24,25,26,29)
InChIKeyGKJGYNAMPNMACF-UHFFFAOYSA-N
XLogP3.87
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.87
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-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea (CID 11620668) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea is CNc1cc2c(cc1F)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)nc1)C(C)O2.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea?
The InChIKey is GKJGYNAMPNMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O5S2/c1-10-27(19(28)12-7-13(22)14(23-2)8-15(12)32-10)11-3-5-17(24-9-11)25-20(29)26-34(30,31)18-6-4-16(21)33-18/h3-10,23H,1-2H3,(H2,24,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea has a molecular weight of 525.97 g/mol, XLogP of 3.87, 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-[5-[6-fluoro-2-methyl-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]-2-pyridinyl]urea is sourced from PubChem (CID 11620668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).