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

C20H19ClN4O4S2 — CID 2483621

IUPACdimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESC=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3
InChIKeyUCVAMWXFARHBKL-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.29
Rot. Bonds8

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

dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 2483621) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
PubChem CID2483621
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC Namedimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESC=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3
InChIKeyUCVAMWXFARHBKL-UHFFFAOYSA-N
XLogP4.29
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 2483621) is dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The InChIKey is UCVAMWXFARHBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3.
What are the key properties of dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 478.98 g/mol, XLogP of 4.29, 8 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-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2483621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).