dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate

C15H14ClNO4S — CID 78822309

IUPACdimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCc2ccc(Cl)s2)cc(C(=O)OC)c1
InChIInChI=1S/C15H14ClNO4S/c1-20-14(18)9-5-10(15(19)21-2)7-11(6-9)17-8-12-3-4-13(16)22-12/h3-7,17H,8H2,1-2H3
InChIKeyBIUYQVWQVFJBDS-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.59
Rot. Bonds5

About dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate (PubChem CID 78822309) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
PubChem CID78822309
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Namedimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCc2ccc(Cl)s2)cc(C(=O)OC)c1
InChIInChI=1S/C15H14ClNO4S/c1-20-14(18)9-5-10(15(19)21-2)7-11(6-9)17-8-12-3-4-13(16)22-12/h3-7,17H,8H2,1-2H3
InChIKeyBIUYQVWQVFJBDS-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43713887
3-[(5-chlorothiophen-2-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778066
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
1-[(5-chlorothiophen-2-yl)methyl]-3-methoxyurea
CID 47229061
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
2-[3-[(5-chlorothiophen-2-yl)methylamino]phenoxy]acetamide
CID 43720144
4-chloro-3-[(5-chlorothiophen-2-yl)methylamino]-N-methylbenzamide
CID 43720922

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate (CID 78822309) is dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NCc2ccc(Cl)s2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate?
The InChIKey is BIUYQVWQVFJBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-20-14(18)9-5-10(15(19)21-2)7-11(6-9)17-8-12-3-4-13(16)22-12/h3-7,17H,8H2,1-2H3.
What are the key properties of dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate has a molecular weight of 339.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 78822309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).