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

C12H15ClN2O2S — CID 1133103

IUPAC(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1
InChIInChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)/t6-/m0/s1
InChIKeyLHOIRLRBNWOTOD-LURJTMIESA-N
MW286.78 g/mol
LogP2.15
Rot. Bonds3

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

(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1133103) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1133103
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1
InChIInChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)/t6-/m0/s1
InChIKeyLHOIRLRBNWOTOD-LURJTMIESA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1133103) is (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LHOIRLRBNWOTOD-LURJTMIESA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)/t6-/m0/s1.
What are the key properties of (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 286.78 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1133103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).