methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate

C14H14ClNO2S — CID 43730493

IUPACmethyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C14H14ClNO2S/c1-9-7-10(14(17)18-2)3-5-12(9)16-8-11-4-6-13(15)19-11/h3-7,16H,8H2,1-2H3
InChIKeyDJIIUQQQTVSYPA-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate

methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate (PubChem CID 43730493) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
PubChem CID43730493
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Namemethyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C14H14ClNO2S/c1-9-7-10(14(17)18-2)3-5-12(9)16-8-11-4-6-13(15)19-11/h3-7,16H,8H2,1-2H3
InChIKeyDJIIUQQQTVSYPA-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676884
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
4-chloro-3-[(5-chlorothiophen-2-yl)methylamino]-N-methylbenzamide
CID 43720922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate (CID 43730493) is methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2ccc(Cl)s2)c(C)c1.
What is the InChIKey of methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate?
The InChIKey is DJIIUQQQTVSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9-7-10(14(17)18-2)3-5-12(9)16-8-11-4-6-13(15)19-11/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate?
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate has a molecular weight of 295.79 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 43730493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).