dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

C18H17ClN4O4S2 — CID 2571541

IUPACdimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C18H17ClN4O4S2/c1-23-15(9-6-4-5-7-11(9)19)21-22-18(23)28-8-10-12(16(24)26-2)14(20)29-13(10)17(25)27-3/h4-7H,8,20H2,1-3H3
InChIKeyUVPSERLTBAVDKA-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.64
Rot. Bonds6

About dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 2571541) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
PubChem CID2571541
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Namedimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C18H17ClN4O4S2/c1-23-15(9-6-4-5-7-11(9)19)21-22-18(23)28-8-10-12(16(24)26-2)14(20)29-13(10)17(25)27-3/h4-7H,8,20H2,1-3H3
InChIKeyUVPSERLTBAVDKA-UHFFFAOYSA-N
XLogP3.64
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 2571541) is dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C.
What is the InChIKey of dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The InChIKey is UVPSERLTBAVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-23-15(9-6-4-5-7-11(9)19)21-22-18(23)28-8-10-12(16(24)26-2)14(20)29-13(10)17(25)27-3/h4-7H,8,20H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 452.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2571541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).