methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate

C13H11ClN2O4S — CID 60811542

IUPACmethyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2csc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)10-5-9(2-3-11(10)14)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3
InChIKeyPTRFLXAUZTWKKM-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate

methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate (PubChem CID 60811542) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
PubChem CID60811542
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namemethyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2csc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)10-5-9(2-3-11(10)14)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3
InChIKeyPTRFLXAUZTWKKM-UHFFFAOYSA-N
XLogP3.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate (CID 60811542) is methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate is COC(=O)c1cc(NCc2csc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The InChIKey is PTRFLXAUZTWKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-20-13(17)10-5-9(2-3-11(10)14)15-6-8-4-12(16(18)19)21-7-8/h2-5,7,15H,6H2,1H3.
What are the key properties of methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate?
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate has a molecular weight of 326.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 60811542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).