methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C16H16ClNO3S — CID 897320

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C16H16ClNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyAAFLALGGEYRGTR-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.31
Rot. Bonds4

About methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 897320) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID897320
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C16H16ClNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyAAFLALGGEYRGTR-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 616598
Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 711209
2-[(4-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2259677
2-[(3-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759999
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760000
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Methyl 3-[(3-chlorobenzoyl)amino]-2-thiophenecarboxylate
CID 2163771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 897320) is methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is AAFLALGGEYRGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 897320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).