(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate

C13H12ClNO2S — CID 61321921

IUPAC(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-3-2-4-10(15)12(8)13(16)17-7-9-5-6-11(14)18-9/h2-6H,7,15H2,1H3
InChIKeyWWXVIODJOOIKJR-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.65
Rot. Bonds3

About (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate

(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate (PubChem CID 61321921) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
PubChem CID61321921
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-3-2-4-10(15)12(8)13(16)17-7-9-5-6-11(14)18-9/h2-6H,7,15H2,1H3
InChIKeyWWXVIODJOOIKJR-UHFFFAOYSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
CID 63662744
(4-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321736
pyridin-4-ylmethyl 2-amino-6-methylbenzoate
CID 61323419
(5-ethylthiophen-2-yl)methyl 2-amino-6-ethoxybenzoate
CID 81394527
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
CID 55313426
cyclopentylmethyl 2-amino-6-methylbenzoate
CID 61343221

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate (CID 61321921) is (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate is Cc1cccc(N)c1C(=O)OCc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate?
The InChIKey is WWXVIODJOOIKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-3-2-4-10(15)12(8)13(16)17-7-9-5-6-11(14)18-9/h2-6H,7,15H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate?
(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate has a molecular weight of 281.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate is sourced from PubChem (CID 61321921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).