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

C14H18N6O2S2 — CID 5227752

IUPAC2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C(N)=O)C1
InChIInChI=1S/C14H18N6O2S2/c1-6-2-3-7-8(4-6)24-12(10(7)11(15)22)17-9(21)5-23-14-18-13(16)19-20-14/h6H,2-5H2,1H3,(H2,15,22)(H,17,21)(H3,16,18,19,20)
InChIKeyKMVQCVOBTFLXAO-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.40
Rot. Bonds5

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

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5227752) has the molecular formula C14H18N6O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5227752
Molecular FormulaC14H18N6O2S2
Molecular Weight366.47 g/mol
Exact Mass366.09
IUPAC Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C(N)=O)C1
InChIInChI=1S/C14H18N6O2S2/c1-6-2-3-7-8(4-6)24-12(10(7)11(15)22)17-9(21)5-23-14-18-13(16)19-20-14/h6H,2-5H2,1H3,(H2,15,22)(H,17,21)(H3,16,18,19,20)
InChIKeyKMVQCVOBTFLXAO-UHFFFAOYSA-N
XLogP1.40
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5227752) is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KMVQCVOBTFLXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S2/c1-6-2-3-7-8(4-6)24-12(10(7)11(15)22)17-9(21)5-23-14-18-13(16)19-20-14/h6H,2-5H2,1H3,(H2,15,22)(H,17,21)(H3,16,18,19,20).
What are the key properties of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5227752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).