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

C13H15N5O2S2 — CID 2514610

IUPAC2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2
InChIInChI=1S/C13H15N5O2S2/c14-11(20)10-7-3-1-2-4-8(7)22-12(10)17-9(19)5-21-13-15-6-16-18-13/h6H,1-5H2,(H2,14,20)(H,17,19)(H,15,16,18)
InChIKeyGVTXVRMJXREGTJ-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.57
Rot. Bonds5

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

2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2514610) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2514610
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2
InChIInChI=1S/C13H15N5O2S2/c14-11(20)10-7-3-1-2-4-8(7)22-12(10)17-9(19)5-21-13-15-6-16-18-13/h6H,1-5H2,(H2,14,20)(H,17,19)(H,15,16,18)
InChIKeyGVTXVRMJXREGTJ-UHFFFAOYSA-N
XLogP1.57
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2815964
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 838555
2-{[4-(3-nitro-1H-1,2,4-triazol-1-yl)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2238820
7-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4600878
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4642631
2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2514971
5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2387679
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2568472
2-(2-((1H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2081135
2-[[2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2433425
ethyl 2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
2-amino-N-(4h-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 176509024

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2514610) is 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GVTXVRMJXREGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c14-11(20)10-7-3-1-2-4-8(7)22-12(10)17-9(19)5-21-13-15-6-16-18-13/h6H,1-5H2,(H2,14,20)(H,17,19)(H,15,16,18).
What are the key properties of 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).