ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19ClN2O3S — CID 1149040

IUPACethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-2-24-17(22)15-13-5-3-4-6-14(13)25-16(15)21-18(23)20-12-9-7-11(19)8-10-12/h7-10H,2-6H2,1H3,(H2,20,21,23)
InChIKeyWMIZRPPNVQNFMS-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.10
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1149040) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1149040
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Nameethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-2-24-17(22)15-13-5-3-4-6-14(13)25-16(15)21-18(23)20-12-9-7-11(19)8-10-12/h7-10H,2-6H2,1H3,(H2,20,21,23)
InChIKeyWMIZRPPNVQNFMS-UHFFFAOYSA-N
XLogP5.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
5-tert-Butyl-3-[3-(4-chloro-phenyl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 2807754
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 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2-carboxylate
CID 800941
Ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5258457
Methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
CID 155436652
N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acid
CID 812440
4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 1368296
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-4-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 3076852
Ethyl 2-(3-phenylpropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1149040) is ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WMIZRPPNVQNFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-24-17(22)15-13-5-3-4-6-14(13)25-16(15)21-18(23)20-12-9-7-11(19)8-10-12/h7-10H,2-6H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1149040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).