ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

C25H23N5O3S2 — CID 2575890

IUPACethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23N5O3S2/c1-4-33-24(31)21-20(19(13-26)22(27)35-21)14-34-25-29-28-23(16-6-5-7-18(12-16)32-3)30(25)17-10-8-15(2)9-11-17/h5-12H,4,14,27H2,1-3H3
InChIKeyDNQHDYIFIDQFQZ-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.24
Rot. Bonds8

About ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2575890) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2575890
Molecular FormulaC25H23N5O3S2
Molecular Weight505.63 g/mol
Exact Mass505.12
IUPAC Nameethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23N5O3S2/c1-4-33-24(31)21-20(19(13-26)22(27)35-21)14-34-25-29-28-23(16-6-5-7-18(12-16)32-3)30(25)17-10-8-15(2)9-11-17/h5-12H,4,14,27H2,1-3H3
InChIKeyDNQHDYIFIDQFQZ-UHFFFAOYSA-N
XLogP5.24
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 40507025
ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16515233
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7646894
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 7207705
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16538815

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 2575890) is ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is DNQHDYIFIDQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-4-33-24(31)21-20(19(13-26)22(27)35-21)14-34-25-29-28-23(16-6-5-7-18(12-16)32-3)30(25)17-10-8-15(2)9-11-17/h5-12H,4,14,27H2,1-3H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2575890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).