(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21N3O4S — CID 40799317

IUPAC(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CONC(=O)c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C19H21N3O4S/c1-11-7-8-13-14(9-11)27-19(16(13)17(20)24)21-15(23)10-26-22-18(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-/m0/s1
InChIKeyOVQSLMJCYIZTKJ-NSHDSACASA-N
MW387.46 g/mol
LogP2.27
Rot. Bonds6

About (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40799317) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40799317
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CONC(=O)c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C19H21N3O4S/c1-11-7-8-13-14(9-11)27-19(16(13)17(20)24)21-15(23)10-26-22-18(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-/m0/s1
InChIKeyOVQSLMJCYIZTKJ-NSHDSACASA-N
XLogP2.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800025
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704812
(6R)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800024
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
6-methyl-2-[(4-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3283000
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40799317) is (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)CONC(=O)c3ccccc3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OVQSLMJCYIZTKJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-7-8-13-14(9-11)27-19(16(13)17(20)24)21-15(23)10-26-22-18(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-/m0/s1.
What are the key properties of (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40799317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).