methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21NO3S — CID 718762

IUPACmethyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H21NO3S/c1-11-5-4-6-13(9-11)17(21)20-18-16(19(22)23-3)14-8-7-12(2)10-15(14)24-18/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyVNUGIQBEUNAZPX-GFCCVEGCSA-N
MW343.45 g/mol
LogP4.22
Rot. Bonds3

About methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 718762) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID718762
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H21NO3S/c1-11-5-4-6-13(9-11)17(21)20-18-16(19(22)23-3)14-8-7-12(2)10-15(14)24-18/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyVNUGIQBEUNAZPX-GFCCVEGCSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1372032
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
methyl (6S)-6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565372
methyl 6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43980963
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
methyl 2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682344
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521713

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 718762) is methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VNUGIQBEUNAZPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-11-5-4-6-13(9-11)17(21)20-18-16(19(22)23-3)14-8-7-12(2)10-15(14)24-18/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 718762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).