(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C21H19ClN2O5S2 — CID 43035847

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C21H19ClN2O5S2/c1-30-10-9-16(23-20(25)13-5-4-6-14(11-13)24(27)28)21(26)29-12-18-19(22)15-7-2-3-8-17(15)31-18/h2-8,11,16H,9-10,12H2,1H3,(H,23,25)
InChIKeyFFVFQWSMMOWVIF-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.06
Rot. Bonds9

About (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 43035847) has the molecular formula C21H19ClN2O5S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID43035847
Molecular FormulaC21H19ClN2O5S2
Molecular Weight478.98 g/mol
Exact Mass478.04
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C21H19ClN2O5S2/c1-30-10-9-16(23-20(25)13-5-4-6-14(11-13)24(27)28)21(26)29-12-18-19(22)15-7-2-3-8-17(15)31-18/h2-8,11,16H,9-10,12H2,1H3,(H,23,25)
InChIKeyFFVFQWSMMOWVIF-UHFFFAOYSA-N
XLogP5.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55391129
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55494271
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 43035847) is (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is FFVFQWSMMOWVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S2/c1-30-10-9-16(23-20(25)13-5-4-6-14(11-13)24(27)28)21(26)29-12-18-19(22)15-7-2-3-8-17(15)31-18/h2-8,11,16H,9-10,12H2,1H3,(H,23,25).
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 478.98 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 43035847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).