methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate

C13H11BrClNO2S — CID 43678811

IUPACmethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C13H11BrClNO2S/c1-18-13(17)10-6-8(15)2-4-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeySQFQJWDBXBDWAV-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.56
Rot. Bonds4

About methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate

methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate (PubChem CID 43678811) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
PubChem CID43678811
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C13H11BrClNO2S/c1-18-13(17)10-6-8(15)2-4-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeySQFQJWDBXBDWAV-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63657617
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
CID 107441442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate (CID 43678811) is methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NCc1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate?
The InChIKey is SQFQJWDBXBDWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-18-13(17)10-6-8(15)2-4-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate?
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate has a molecular weight of 360.66 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate is sourced from PubChem (CID 43678811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).