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

C18H18ClN5O2S2 — CID 986504

IUPACN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O2S2/c1-2-24-15(10-20-17(26)14-4-3-9-27-14)22-23-18(24)28-11-16(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25)
InChIKeyOHMZLHWSMPWXFH-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.67
Rot. Bonds8

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

N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 986504) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID986504
Molecular FormulaC18H18ClN5O2S2
Molecular Weight435.96 g/mol
Exact Mass435.06
IUPAC NameN-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O2S2/c1-2-24-15(10-20-17(26)14-4-3-9-27-14)22-23-18(24)28-11-16(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25)
InChIKeyOHMZLHWSMPWXFH-UHFFFAOYSA-N
XLogP3.67
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 986504) is N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is OHMZLHWSMPWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S2/c1-2-24-15(10-20-17(26)14-4-3-9-27-14)22-23-18(24)28-11-16(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25).
What are the key properties of N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 986504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).