2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H14N6O2S — CID 51317358

IUPAC2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#Cc1nncn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H14N6O2S/c15-5-10-19-17-7-20(10)6-11(21)18-14-12(13(16)22)8-3-1-2-4-9(8)23-14/h7H,1-4,6H2,(H2,16,22)(H,18,21)
InChIKeyRRBNKIOVULJFCZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.83
Rot. Bonds4

About 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51317358) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51317358
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#Cc1nncn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H14N6O2S/c15-5-10-19-17-7-20(10)6-11(21)18-14-12(13(16)22)8-3-1-2-4-9(8)23-14/h7H,1-4,6H2,(H2,16,22)(H,18,21)
InChIKeyRRBNKIOVULJFCZ-UHFFFAOYSA-N
XLogP0.83
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39030514
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 60585829
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8552837
S-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949122
2-[(2-morpholin-4-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 675342
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
CID 2829805
2-[2-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 170370790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51317358) is 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is N#Cc1nncn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RRBNKIOVULJFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c15-5-10-19-17-7-20(10)6-11(21)18-14-12(13(16)22)8-3-1-2-4-9(8)23-14/h7H,1-4,6H2,(H2,16,22)(H,18,21).
What are the key properties of 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 330.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51317358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).