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

C17H24N4OS2 — CID 98749497

IUPAC(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)n1c(CCNC(=O)c2csc3c2CC[C@H](C)C3)n[nH]c1=S
InChIInChI=1S/C17H24N4OS2/c1-10(2)21-15(19-20-17(21)23)6-7-18-16(22)13-9-24-14-8-11(3)4-5-12(13)14/h9-11H,4-8H2,1-3H3,(H,18,22)(H,20,23)/t11-/m0/s1
InChIKeyWALMSYVGYKLCLR-NSHDSACASA-N
MW364.54 g/mol
LogP3.68
Rot. Bonds5

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

(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 98749497) has the molecular formula C17H24N4OS2 and a molecular weight of 364.54 g/mol. Its IUPAC name is (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID98749497
Molecular FormulaC17H24N4OS2
Molecular Weight364.54 g/mol
Exact Mass364.14
IUPAC Name(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)n1c(CCNC(=O)c2csc3c2CC[C@H](C)C3)n[nH]c1=S
InChIInChI=1S/C17H24N4OS2/c1-10(2)21-15(19-20-17(21)23)6-7-18-16(22)13-9-24-14-8-11(3)4-5-12(13)14/h9-11H,4-8H2,1-3H3,(H,18,22)(H,20,23)/t11-/m0/s1
InChIKeyWALMSYVGYKLCLR-NSHDSACASA-N
XLogP3.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
6-methyl-N-(1-propan-2-ylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 25236645
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
6-methyl-N-(2-piperidin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119558506
(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 95129993
N-(5-ethyl-1H-pyrazol-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 115593726
(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694776

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 98749497) is (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)n1c(CCNC(=O)c2csc3c2CC[C@H](C)C3)n[nH]c1=S.
What is the InChIKey of (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WALMSYVGYKLCLR-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N4OS2/c1-10(2)21-15(19-20-17(21)23)6-7-18-16(22)13-9-24-14-8-11(3)4-5-12(13)14/h9-11H,4-8H2,1-3H3,(H,18,22)(H,20,23)/t11-/m0/s1.
What are the key properties of (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 364.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 98749497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).