N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C20H22N4O3S2 — CID 1299132

IUPACN-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S2/c1-3-24-18(10-11-21-19(26)17-5-4-12-28-17)22-23-20(24)29-13-16(25)14-6-8-15(27-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,26)
InChIKeyLPFYEUCLQSNECR-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.32
Rot. Bonds10

About N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 1299132) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID1299132
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S2/c1-3-24-18(10-11-21-19(26)17-5-4-12-28-17)22-23-20(24)29-13-16(25)14-6-8-15(27-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,26)
InChIKeyLPFYEUCLQSNECR-UHFFFAOYSA-N
XLogP3.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 1299132) is N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is LPFYEUCLQSNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-24-18(10-11-21-19(26)17-5-4-12-28-17)22-23-20(24)29-13-16(25)14-6-8-15(27-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,26).
What are the key properties of N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 1299132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).