(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H22N4OS — CID 97156049

IUPAC(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nc(C)n(CCNC(=O)c2cc3c(s2)CC[C@H](C)C3)n1
InChIInChI=1S/C16H22N4OS/c1-10-4-5-14-13(8-10)9-15(22-14)16(21)17-6-7-20-12(3)18-11(2)19-20/h9-10H,4-8H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyKBILBOGBXAGSMB-JTQLQIEISA-N
MW318.45 g/mol
LogP2.51
Rot. Bonds4

About (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97156049) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97156049
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nc(C)n(CCNC(=O)c2cc3c(s2)CC[C@H](C)C3)n1
InChIInChI=1S/C16H22N4OS/c1-10-4-5-14-13(8-10)9-15(22-14)16(21)17-6-7-20-12(3)18-11(2)19-20/h9-10H,4-8H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyKBILBOGBXAGSMB-JTQLQIEISA-N
XLogP2.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97123834
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
(5S)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51941154
(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103767384
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9152530
5-methyl-N-(2-quinolin-8-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42935346
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
CID 154853371
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97156049) is (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1nc(C)n(CCNC(=O)c2cc3c(s2)CC[C@H](C)C3)n1.
What is the InChIKey of (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is KBILBOGBXAGSMB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-4-5-14-13(8-10)9-15(22-14)16(21)17-6-7-20-12(3)18-11(2)19-20/h9-10H,4-8H2,1-3H3,(H,17,21)/t10-/m0/s1.
What are the key properties of (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97156049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).