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

C19H21ClN2O3S — CID 1011291

IUPAC(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H21ClN2O3S/c1-10-6-7-14-15(8-10)26-19(16(14)17(21)23)22-18(24)11(2)25-13-5-3-4-12(20)9-13/h3-5,9-11H,6-8H2,1-2H3,(H2,21,23)(H,22,24)/t10-,11+/m0/s1
InChIKeyMZUBHTDHBVKIAK-WDEREUQCSA-N
MW392.91 g/mol
LogP4.03
Rot. Bonds5

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

(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1011291) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1011291
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H21ClN2O3S/c1-10-6-7-14-15(8-10)26-19(16(14)17(21)23)22-18(24)11(2)25-13-5-3-4-12(20)9-13/h3-5,9-11H,6-8H2,1-2H3,(H2,21,23)(H,22,24)/t10-,11+/m0/s1
InChIKeyMZUBHTDHBVKIAK-WDEREUQCSA-N
XLogP4.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 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

(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929
2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932590
2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1293750
(6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40807552
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6561418
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40642354
(6R)-6-methyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51570954
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1011291) is (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MZUBHTDHBVKIAK-WDEREUQCSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-10-6-7-14-15(8-10)26-19(16(14)17(21)23)22-18(24)11(2)25-13-5-3-4-12(20)9-13/h3-5,9-11H,6-8H2,1-2H3,(H2,21,23)(H,22,24)/t10-,11+/m0/s1.
What are the key properties of (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).