N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide

C14H17N5O2S — CID 46998064

IUPACN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2ncn[nH]2)sc2c1CCCC2
InChIInChI=1S/C14H17N5O2S/c1-2-15-12(20)10-8-5-3-4-6-9(8)22-14(10)18-13(21)11-16-7-17-19-11/h7H,2-6H2,1H3,(H,15,20)(H,18,21)(H,16,17,19)
InChIKeyNSNKFHFJKVUFQX-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.75
Rot. Bonds4

About N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 46998064) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID46998064
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC NameN-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2ncn[nH]2)sc2c1CCCC2
InChIInChI=1S/C14H17N5O2S/c1-2-15-12(20)10-8-5-3-4-6-9(8)22-14(10)18-13(21)11-16-7-17-19-11/h7H,2-6H2,1H3,(H,15,20)(H,18,21)(H,16,17,19)
InChIKeyNSNKFHFJKVUFQX-UHFFFAOYSA-N
XLogP1.75
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide with MolForge

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
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
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 154885790
N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
N-ethyl-2-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297708
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2214165
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769388
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2959425
2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681955
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 46998064) is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide is CCNC(=O)c1c(NC(=O)c2ncn[nH]2)sc2c1CCCC2.
What is the InChIKey of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NSNKFHFJKVUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-2-15-12(20)10-8-5-3-4-6-9(8)22-14(10)18-13(21)11-16-7-17-19-11/h7H,2-6H2,1H3,(H,15,20)(H,18,21)(H,16,17,19).
What are the key properties of N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 46998064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).