N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17N5O2S2 — CID 19730642

IUPACN-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(OC)c1
InChIInChI=1S/C18H17N5O2S2/c1-3-23-16(12-5-4-6-14(9-12)25-2)21-22-18(23)27-11-15(24)20-17-13(10-19)7-8-26-17/h4-9H,3,11H2,1-2H3,(H,20,24)
InChIKeyXFUDDRNTIXGHSF-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.64
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19730642) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19730642
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(OC)c1
InChIInChI=1S/C18H17N5O2S2/c1-3-23-16(12-5-4-6-14(9-12)25-2)21-22-18(23)27-11-15(24)20-17-13(10-19)7-8-26-17/h4-9H,3,11H2,1-2H3,(H,20,24)
InChIKeyXFUDDRNTIXGHSF-UHFFFAOYSA-N
XLogP3.64
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730590
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 2563699
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2042438
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17301699
N-(3-cyanothiophen-2-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730951
methyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19730594
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
N-(3-cyanothiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725771
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19730583
N-(3-cyanothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718833

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19730642) is N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(OC)c1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XFUDDRNTIXGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-3-23-16(12-5-4-6-14(9-12)25-2)21-22-18(23)27-11-15(24)20-17-13(10-19)7-8-26-17/h4-9H,3,11H2,1-2H3,(H,20,24).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19730642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).