[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C19H20ClNO3S — CID 7352088

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c20-15-8-6-13(7-9-15)11-21-18(22)12-24-19(23)17-10-14-4-2-1-3-5-16(14)25-17/h6-10H,1-5,11-12H2,(H,21,22)
InChIKeyRCIBNMZIGHWKEN-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.14
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7352088) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7352088
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3S/c20-15-8-6-13(7-9-15)11-21-18(22)12-24-19(23)17-10-14-4-2-1-3-5-16(14)25-17/h6-10H,1-5,11-12H2,(H,21,22)
InChIKeyRCIBNMZIGHWKEN-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24567544
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291832
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623334
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23859860
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4213505
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623879
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615898
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7352088) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCCC2)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is RCIBNMZIGHWKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-15-8-6-13(7-9-15)11-21-18(22)12-24-19(23)17-10-14-4-2-1-3-5-16(14)25-17/h6-10H,1-5,11-12H2,(H,21,22).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 377.89 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7352088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).