(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C17H17ClN4OS3 — CID 52908661

IUPAC(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H17ClN4OS3/c1-3-8-21(10-12-6-7-14(18)26-12)16(23)11(2)22-15(19-20-17(22)24)13-5-4-9-25-13/h3-7,9,11H,1,8,10H2,2H3,(H,20,24)/t11-/m1/s1
InChIKeyBFBPMNVHTXQRTE-LLVKDONJSA-N
MW425.00 g/mol
LogP5.16
Rot. Bonds7

About (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 52908661) has the molecular formula C17H17ClN4OS3 and a molecular weight of 425.00 g/mol. Its IUPAC name is (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID52908661
Molecular FormulaC17H17ClN4OS3
Molecular Weight425.00 g/mol
Exact Mass424.03
IUPAC Name(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H17ClN4OS3/c1-3-8-21(10-12-6-7-14(18)26-12)16(23)11(2)22-15(19-20-17(22)24)13-5-4-9-25-13/h3-7,9,11H,1,8,10H2,2H3,(H,20,24)/t11-/m1/s1
InChIKeyBFBPMNVHTXQRTE-LLVKDONJSA-N
XLogP5.16
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
CID 39432766
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 31330622
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56523148
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
CID 54869480

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 52908661) is (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is BFBPMNVHTXQRTE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClN4OS3/c1-3-8-21(10-12-6-7-14(18)26-12)16(23)11(2)22-15(19-20-17(22)24)13-5-4-9-25-13/h3-7,9,11H,1,8,10H2,2H3,(H,20,24)/t11-/m1/s1.
What are the key properties of (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 425.00 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 52908661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).