N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C20H23N5O3S2 — CID 30839713

IUPACN-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C20H23N5O3S2/c1-3-24(13-17(26)21-14-6-4-7-15(12-14)28-2)18(27)9-10-25-19(22-23-20(25)29)16-8-5-11-30-16/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,26)(H,23,29)
InChIKeyPASMRDJCYZNOGH-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.56
Rot. Bonds9

About N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 30839713) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID30839713
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C20H23N5O3S2/c1-3-24(13-17(26)21-14-6-4-7-15(12-14)28-2)18(27)9-10-25-19(22-23-20(25)29)16-8-5-11-30-16/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,26)(H,23,29)
InChIKeyPASMRDJCYZNOGH-UHFFFAOYSA-N
XLogP3.56
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
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N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 30839713) is N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is PASMRDJCYZNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-3-24(13-17(26)21-14-6-4-7-15(12-14)28-2)18(27)9-10-25-19(22-23-20(25)29)16-8-5-11-30-16/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,26)(H,23,29).
What are the key properties of N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 30839713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).