ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H37N3O3S — CID 68836857

IUPACethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(CC)cc3)C3C(=O)CC(C)(C)CC32)sc2c1CCCC2
InChIInChI=1S/C31H37N3O3S/c1-5-18-11-13-19(14-12-18)25-21(17-32)28(33)34(22-15-31(3,4)16-23(35)27(22)25)29-26(30(36)37-6-2)20-9-7-8-10-24(20)38-29/h11-14,22,25,27H,5-10,15-16,33H2,1-4H3
InChIKeyWYMVOUVDVBMKBO-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.04
Rot. Bonds5

About ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 68836857) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID68836857
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC Nameethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(CC)cc3)C3C(=O)CC(C)(C)CC32)sc2c1CCCC2
InChIInChI=1S/C31H37N3O3S/c1-5-18-11-13-19(14-12-18)25-21(17-32)28(33)34(22-15-31(3,4)16-23(35)27(22)25)29-26(30(36)37-6-2)20-9-7-8-10-24(20)38-29/h11-14,22,25,27H,5-10,15-16,33H2,1-4H3
InChIKeyWYMVOUVDVBMKBO-UHFFFAOYSA-N
XLogP6.04
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3269582
ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3540433
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7046471
ethyl 2-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126305185
ethyl 2-[(3aR,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126305181
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7046375
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41200664
methyl 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3534289
ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98375482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 68836857) is ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(CC)cc3)C3C(=O)CC(C)(C)CC32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WYMVOUVDVBMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-5-18-11-13-19(14-12-18)25-21(17-32)28(33)34(22-15-31(3,4)16-23(35)27(22)25)29-26(30(36)37-6-2)20-9-7-8-10-24(20)38-29/h11-14,22,25,27H,5-10,15-16,33H2,1-4H3.
What are the key properties of ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 531.72 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-4a,6,8,8a-tetrahydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 68836857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).