(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C23H21Cl2NO5S — CID 46793430

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C23H21Cl2NO5S/c1-13-9-20-16(11-18(13)25)14(10-21(27)31-20)12-30-23(29)19(7-8-32-2)26-22(28)15-5-3-4-6-17(15)24/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,26,28)
InChIKeyWIACNTFHCNWKGD-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.00
Rot. Bonds8

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 46793430) has the molecular formula C23H21Cl2NO5S and a molecular weight of 494.40 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID46793430
Molecular FormulaC23H21Cl2NO5S
Molecular Weight494.40 g/mol
Exact Mass493.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C23H21Cl2NO5S/c1-13-9-20-16(11-18(13)25)14(10-21(27)31-20)12-30-23(29)19(7-8-32-2)26-22(28)15-5-3-4-6-17(15)24/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,26,28)
InChIKeyWIACNTFHCNWKGD-UHFFFAOYSA-N
XLogP5.00
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255
(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55475176
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 46793430) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is WIACNTFHCNWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO5S/c1-13-9-20-16(11-18(13)25)14(10-21(27)31-20)12-30-23(29)19(7-8-32-2)26-22(28)15-5-3-4-6-17(15)24/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,26,28).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 494.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 46793430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).