(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H24N2O2S — CID 40585115

IUPAC(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)C(C)(C)C)c2C(N)=O)C1
InChIInChI=1S/C16H24N2O2S/c1-5-9-6-7-10-11(8-9)21-14(12(10)13(17)19)18-15(20)16(2,3)4/h9H,5-8H2,1-4H3,(H2,17,19)(H,18,20)/t9-/m0/s1
InChIKeyHZGDXAJGKYUGOH-VIFPVBQESA-N
MW308.45 g/mol
LogP3.35
Rot. Bonds3

About (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40585115) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40585115
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)C(C)(C)C)c2C(N)=O)C1
InChIInChI=1S/C16H24N2O2S/c1-5-9-6-7-10-11(8-9)21-14(12(10)13(17)19)18-15(20)16(2,3)4/h9H,5-8H2,1-4H3,(H2,17,19)(H,18,20)/t9-/m0/s1
InChIKeyHZGDXAJGKYUGOH-VIFPVBQESA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
(1S,6S)-6-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522723
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18555804
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
trans-(1S,2S)-2-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11895296
cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 11895293
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
CID 2886864
(1R,2R,3R,4S)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521673
(1R,2S,3S,4R)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298677
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40585115) is (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)C(C)(C)C)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HZGDXAJGKYUGOH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-9-6-7-10-11(8-9)21-14(12(10)13(17)19)18-15(20)16(2,3)4/h9H,5-8H2,1-4H3,(H2,17,19)(H,18,20)/t9-/m0/s1.
What are the key properties of (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40585115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).