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

C17H21N5O2S2 — CID 8723072

IUPAC2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C1CC1
InChIInChI=1S/C17H21N5O2S2/c1-9-20-21-17(22(9)10-6-7-10)25-8-13(23)19-16-14(15(18)24)11-4-2-3-5-12(11)26-16/h10H,2-8H2,1H3,(H2,18,24)(H,19,23)
InChIKeyJIFCZYKFRFQIRU-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.69
Rot. Bonds6

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

2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8723072) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8723072
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C1CC1
InChIInChI=1S/C17H21N5O2S2/c1-9-20-21-17(22(9)10-6-7-10)25-8-13(23)19-16-14(15(18)24)11-4-2-3-5-12(11)26-16/h10H,2-8H2,1H3,(H2,18,24)(H,19,23)
InChIKeyJIFCZYKFRFQIRU-UHFFFAOYSA-N
XLogP2.69
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7631131
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586338
2-[[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24577893
ethyl 2-[[2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19716053
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27629140
2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24576721
2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29458876
2-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 155322320
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16509656
2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7820427
2-[[2-[[4-ethyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3298069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8723072) is 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C1CC1.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JIFCZYKFRFQIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-9-20-21-17(22(9)10-6-7-10)25-8-13(23)19-16-14(15(18)24)11-4-2-3-5-12(11)26-16/h10H,2-8H2,1H3,(H2,18,24)(H,19,23).
What are the key properties of 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8723072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).