methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H25N3O3S — CID 1251039

IUPACmethyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccccc3)C3=C2CCCC3=O)sc2c1CCCC2
InChIInChI=1S/C26H25N3O3S/c1-32-26(31)22-16-10-5-6-13-20(16)33-25(22)29-18-11-7-12-19(30)23(18)21(17(14-27)24(29)28)15-8-3-2-4-9-15/h2-4,8-9,21H,5-7,10-13,28H2,1H3/t21-/m1/s1
InChIKeyPQSCDHLTIYWFCV-OAQYLSRUSA-N
MW459.57 g/mol
LogP4.72
Rot. Bonds3

About methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1251039) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1251039
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Namemethyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccccc3)C3=C2CCCC3=O)sc2c1CCCC2
InChIInChI=1S/C26H25N3O3S/c1-32-26(31)22-16-10-5-6-13-20(16)33-25(22)29-18-11-7-12-19(30)23(18)21(17(14-27)24(29)28)15-8-3-2-4-9-15/h2-4,8-9,21H,5-7,10-13,28H2,1H3/t21-/m1/s1
InChIKeyPQSCDHLTIYWFCV-OAQYLSRUSA-N
XLogP4.72
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-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

methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1250420
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
(4R)-2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1042101
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
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
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
methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5237616
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3483653
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
methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate
CID 23942086
methyl 2-[(3R,3aS,6aR)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1188626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1251039) is methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3ccccc3)C3=C2CCCC3=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PQSCDHLTIYWFCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-26(31)22-16-10-5-6-13-20(16)33-25(22)29-18-11-7-12-19(30)23(18)21(17(14-27)24(29)28)15-8-3-2-4-9-15/h2-4,8-9,21H,5-7,10-13,28H2,1H3/t21-/m1/s1.
What are the key properties of methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1251039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).