2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride

C17H23ClN4O2S2 — CID 154892159

IUPAC2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCCNC(=O)c1c(NC(=O)[C@@H](N)Cc2cscn2)sc2c1CCCC2.Cl
InChIInChI=1S/C17H22N4O2S2.ClH/c1-2-19-16(23)14-11-5-3-4-6-13(11)25-17(14)21-15(22)12(18)7-10-8-24-9-20-10;/h8-9,12H,2-7,18H2,1H3,(H,19,23)(H,21,22);1H/t12-;/m0./s1
InChIKeyGDAOUCCPYGFYSX-YDALLXLXSA-N
MW414.98 g/mol
LogP2.76
Rot. Bonds6

About 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride

2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride (PubChem CID 154892159) has the molecular formula C17H23ClN4O2S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
PubChem CID154892159
Molecular FormulaC17H23ClN4O2S2
Molecular Weight414.98 g/mol
Exact Mass414.10
IUPAC Name2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCCNC(=O)c1c(NC(=O)[C@@H](N)Cc2cscn2)sc2c1CCCC2.Cl
InChIInChI=1S/C17H22N4O2S2.ClH/c1-2-19-16(23)14-11-5-3-4-6-13(11)25-17(14)21-15(22)12(18)7-10-8-24-9-20-10;/h8-9,12H,2-7,18H2,1H3,(H,19,23)(H,21,22);1H/t12-;/m0./s1
InChIKeyGDAOUCCPYGFYSX-YDALLXLXSA-N
XLogP2.76
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 46998064
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 154885790
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-(1,3-thiazole-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 63023194
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
CID 119334898

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride (CID 154892159) is 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride is CCNC(=O)c1c(NC(=O)[C@@H](N)Cc2cscn2)sc2c1CCCC2.Cl.
What is the InChIKey of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride?
The InChIKey is GDAOUCCPYGFYSX-YDALLXLXSA-N. The full InChI is InChI=1S/C17H22N4O2S2.ClH/c1-2-19-16(23)14-11-5-3-4-6-13(11)25-17(14)21-15(22)12(18)7-10-8-24-9-20-10;/h8-9,12H,2-7,18H2,1H3,(H,19,23)(H,21,22);1H/t12-;/m0./s1.
What are the key properties of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride?
2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 154892159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).