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

C19H21N3O2S2 — CID 979513

IUPAC(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)Cc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C19H21N3O2S2/c1-11-7-8-13-14(9-11)26-18(16(13)17(20)24)22-19(25)21-15(23)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H2,21,22,23,25)/t11-/m0/s1
InChIKeyVQIOXUYVAWRHSS-NSHDSACASA-N
MW387.53 g/mol
LogP3.03
Rot. Bonds4

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

(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 979513) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID979513
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)Cc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C19H21N3O2S2/c1-11-7-8-13-14(9-11)26-18(16(13)17(20)24)22-19(25)21-15(23)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H2,21,22,23,25)/t11-/m0/s1
InChIKeyVQIOXUYVAWRHSS-NSHDSACASA-N
XLogP3.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
(6S)-2-[(4-bromobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355197
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 979513) is (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=S)NC(=O)Cc3ccccc3)c2C(N)=O)C1.
What is the InChIKey of (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VQIOXUYVAWRHSS-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-11-7-8-13-14(9-11)26-18(16(13)17(20)24)22-19(25)21-15(23)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,20,24)(H2,21,22,23,25)/t11-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 979513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).