ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate

C15H14ClNO3S — CID 43167895

IUPACethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-2-20-15(19)12-7-8-21-14(12)17-13(18)11-5-3-10(9-16)4-6-11/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyVEHVHOCFSQAYMM-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate

ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 43167895) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
PubChem CID43167895
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Nameethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-2-20-15(19)12-7-8-21-14(12)17-13(18)11-5-3-10(9-16)4-6-11/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyVEHVHOCFSQAYMM-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 41044645
ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124
ethyl 2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 7164081
N-(3-aminopropyl)-2-[(4-ethylbenzoyl)amino]thiophene-3-carboxamide;hydrochloride
CID 119408824
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598
[4-[(3-carbamoylthiophen-2-yl)carbamoyl]phenyl]methyl acetate
CID 7996489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate (CID 43167895) is ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1ccc(CCl)cc1.
What is the InChIKey of ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is VEHVHOCFSQAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-2-20-15(19)12-7-8-21-14(12)17-13(18)11-5-3-10(9-16)4-6-11/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate?
ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 43167895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).