2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H16N2O2S — CID 2850359

IUPAC2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C12H16N2O2S/c1-6-3-4-8-9(5-6)17-12(14-7(2)15)10(8)11(13)16/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyOIESRANVJLFLRM-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.93
Rot. Bonds2

About 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2850359) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2850359
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C12H16N2O2S/c1-6-3-4-8-9(5-6)17-12(14-7(2)15)10(8)11(13)16/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyOIESRANVJLFLRM-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(1S,6R)-6-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521552
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2850359) is 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OIESRANVJLFLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-6-3-4-8-9(5-6)17-12(14-7(2)15)10(8)11(13)16/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2850359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).