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

C22H28N2O2S — CID 1372032

IUPAC(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O2S/c1-5-24(6-2)22(26)19-17-11-10-15(4)13-18(17)27-21(19)23-20(25)16-9-7-8-14(3)12-16/h7-9,12,15H,5-6,10-11,13H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyFZAOBKBFOFAWKZ-HNNXBMFYSA-N
MW384.55 g/mol
LogP4.92
Rot. Bonds5

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

(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1372032) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1372032
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O2S/c1-5-24(6-2)22(26)19-17-11-10-15(4)13-18(17)27-21(19)23-20(25)16-9-7-8-14(3)12-16/h7-9,12,15H,5-6,10-11,13H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyFZAOBKBFOFAWKZ-HNNXBMFYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583
N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 3329573
(6S)-N,N,6-trimethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1037574
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474822
2-[(3-methylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5015753
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25487988

Frequently Asked Questions

What is the IUPAC name of (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1372032) is (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)C(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C)C2.
What is the InChIKey of (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FZAOBKBFOFAWKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-24(6-2)22(26)19-17-11-10-15(4)13-18(17)27-21(19)23-20(25)16-9-7-8-14(3)12-16/h7-9,12,15H,5-6,10-11,13H2,1-4H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1372032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).