8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

C21H16ClNO8S — CID 102317763

IUPAC8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCOC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4cc(Cl)ccc4oc3=O)C2SC1
InChIInChI=1S/C21H16ClNO8S/c1-30-13(24)6-9-7-32-18-15(14(9)20(27)28)17(25)16(18)23-19(26)11-5-8-4-10(22)2-3-12(8)31-21(11)29/h2-5,15-16,18H,6-7H2,1H3,(H,23,26)(H,27,28)
InChIKeyLGOIXYSMJDYKHP-UHFFFAOYSA-N
MW477.88 g/mol
LogP1.80
Rot. Bonds5

About 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (PubChem CID 102317763) has the molecular formula C21H16ClNO8S and a molecular weight of 477.88 g/mol. Its IUPAC name is 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.

Molecular Properties

Compound Name8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
PubChem CID102317763
Molecular FormulaC21H16ClNO8S
Molecular Weight477.88 g/mol
Exact Mass477.03
IUPAC Name8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCOC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4cc(Cl)ccc4oc3=O)C2SC1
InChIInChI=1S/C21H16ClNO8S/c1-30-13(24)6-9-7-32-18-15(14(9)20(27)28)17(25)16(18)23-19(26)11-5-8-4-10(22)2-3-12(8)31-21(11)29/h2-5,15-16,18H,6-7H2,1H3,(H,23,26)(H,27,28)
InChIKeyLGOIXYSMJDYKHP-UHFFFAOYSA-N
XLogP1.80
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid with MolForge

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Related Compounds

8-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
CID 102317765
6-chloro-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]-2-oxochromene-3-carboxamide
CID 171907033
(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
CID 10528543
methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 171910670
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279
N'-(2,4-dichlorobenzoyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 21239589
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586

Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The IUPAC name of 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (CID 102317763) is 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.
What is the SMILES notation for 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The canonical SMILES for 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is COC(=O)CC1=C(C(=O)O)C2C(=O)C(NC(=O)c3cc4cc(Cl)ccc4oc3=O)C2SC1.
What is the InChIKey of 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The InChIKey is LGOIXYSMJDYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO8S/c1-30-13(24)6-9-7-32-18-15(14(9)20(27)28)17(25)16(18)23-19(26)11-5-8-4-10(22)2-3-12(8)31-21(11)29/h2-5,15-16,18H,6-7H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid has a molecular weight of 477.88 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-(2-methoxy-2-oxoethyl)-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is sourced from PubChem (CID 102317763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).