dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate

C15H13ClFNO4S2 — CID 16572344

IUPACdimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO4S2/c1-21-14(19)11-8(12(15(20)22-2)24-13(11)18)6-23-7-3-4-10(17)9(16)5-7/h3-5H,6,18H2,1-2H3
InChIKeySKDFGZAAFAYMGT-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.99
Rot. Bonds5

About dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 16572344) has the molecular formula C15H13ClFNO4S2 and a molecular weight of 389.86 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
PubChem CID16572344
Molecular FormulaC15H13ClFNO4S2
Molecular Weight389.86 g/mol
Exact Mass389.00
IUPAC Namedimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO4S2/c1-21-14(19)11-8(12(15(20)22-2)24-13(11)18)6-23-7-3-4-10(17)9(16)5-7/h3-5H,6,18H2,1-2H3
InChIKeySKDFGZAAFAYMGT-UHFFFAOYSA-N
XLogP3.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 8680590
dimethyl 5-amino-3-[(2-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 7964665
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate
CID 7865847
dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 16604459
dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2483575
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 16572344) is dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1ccc(F)c(Cl)c1.
What is the InChIKey of dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The InChIKey is SKDFGZAAFAYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S2/c1-21-14(19)11-8(12(15(20)22-2)24-13(11)18)6-23-7-3-4-10(17)9(16)5-7/h3-5H,6,18H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 389.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16572344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).