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

C18H17ClN4O3S2 — CID 19728660

IUPACmethyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H17ClN4O3S2/c1-10-8-13(17(25)26-3)16(28-10)20-14(24)9-27-18-22-21-15(23(18)2)11-4-6-12(19)7-5-11/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyIPHYTTIQQSWHAL-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.02
Rot. Bonds6

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

methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19728660) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19728660
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Namemethyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H17ClN4O3S2/c1-10-8-13(17(25)26-3)16(28-10)20-14(24)9-27-18-22-21-15(23(18)2)11-4-6-12(19)7-5-11/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyIPHYTTIQQSWHAL-UHFFFAOYSA-N
XLogP4.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-ethyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730744
ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19732512
ethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17302912
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19728667
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19640103
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19730030
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
methyl 5-carbamoyl-2-[[2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19729104
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19728660) is methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is IPHYTTIQQSWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-10-8-13(17(25)26-3)16(28-10)20-14(24)9-27-18-22-21-15(23(18)2)11-4-6-12(19)7-5-11/h4-8H,9H2,1-3H3,(H,20,24).
What are the key properties of methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 436.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).