methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C19H17N5O4S2 — CID 67477527

IUPACmethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3OC)n2)c(C#N)c1C
InChIInChI=1S/C19H17N5O4S2/c1-10-12(8-20)17(30-15(10)18(26)28-3)21-14(25)9-29-19-22-16(23-24-19)11-6-4-5-7-13(11)27-2/h4-7H,9H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyRVWCRVATMBAWSY-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.24
Rot. Bonds7

About methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 67477527) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID67477527
Molecular FormulaC19H17N5O4S2
Molecular Weight443.51 g/mol
Exact Mass443.07
IUPAC Namemethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3OC)n2)c(C#N)c1C
InChIInChI=1S/C19H17N5O4S2/c1-10-12(8-20)17(30-15(10)18(26)28-3)21-14(25)9-29-19-22-16(23-24-19)11-6-4-5-7-13(11)27-2/h4-7H,9H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyRVWCRVATMBAWSY-UHFFFAOYSA-N
XLogP3.24
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 67477527) is methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3OC)n2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is RVWCRVATMBAWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-10-12(8-20)17(30-15(10)18(26)28-3)21-14(25)9-29-19-22-16(23-24-19)11-6-4-5-7-13(11)27-2/h4-7H,9H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 67477527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).