(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C17H19ClN2O5S — CID 8579962

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C17H19ClN2O5S/c1-9-5-14-11(7-12(9)18)10(6-15(21)25-14)8-24-16(22)13(3-4-26-2)20-17(19)23/h5-7,13H,3-4,8H2,1-2H3,(H3,19,20,23)/t13-/m0/s1
InChIKeyATQXTJPTOJCRFU-ZDUSSCGKSA-N
MW398.87 g/mol
LogP2.59
Rot. Bonds7

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579962) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579962
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C17H19ClN2O5S/c1-9-5-14-11(7-12(9)18)10(6-15(21)25-14)8-24-16(22)13(3-4-26-2)20-17(19)23/h5-7,13H,3-4,8H2,1-2H3,(H3,19,20,23)/t13-/m0/s1
InChIKeyATQXTJPTOJCRFU-ZDUSSCGKSA-N
XLogP2.59
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 (2S)-2-(carbamoylamino)-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 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
CID 7702436
(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 4-methoxybenzoate
CID 7861892
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579990
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579962) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is ATQXTJPTOJCRFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-9-5-14-11(7-12(9)18)10(6-15(21)25-14)8-24-16(22)13(3-4-26-2)20-17(19)23/h5-7,13H,3-4,8H2,1-2H3,(H3,19,20,23)/t13-/m0/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 398.87 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 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 (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).