2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C16H20N4O3S3 — CID 8878987

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S3/c1-16(6-8-26(22,23)10-16)17-13(21)9-25-15-19-18-14(12-3-2-7-24-12)20(15)11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,17,21)/t16-/m1/s1
InChIKeySNTMGNUUYXKBRE-MRXNPFEDSA-N
MW412.56 g/mol
LogP2.13
Rot. Bonds6

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8878987) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8878987
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S3/c1-16(6-8-26(22,23)10-16)17-13(21)9-25-15-19-18-14(12-3-2-7-24-12)20(15)11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,17,21)/t16-/m1/s1
InChIKeySNTMGNUUYXKBRE-MRXNPFEDSA-N
XLogP2.13
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649077
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
N-(3-chlorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7648829
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 9383077
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27620977
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7649092
N-(4-chloro-2-fluorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8878743
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7648930
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 8878746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 8878987) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@@]1(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SNTMGNUUYXKBRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-16(6-8-26(22,23)10-16)17-13(21)9-25-15-19-18-14(12-3-2-7-24-12)20(15)11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,17,21)/t16-/m1/s1.
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8878987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).