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

C27H28N4O3S — CID 3534289

IUPACmethyl 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
SMILESCOC(=O)c1c(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2
InChIInChI=1S/C27H28N4O3S/c1-27(2)11-18-23(19(32)12-27)21(15-7-6-10-30-14-15)17(13-28)24(29)31(18)25-22(26(33)34-3)16-8-4-5-9-20(16)35-25/h6-7,10,14,21H,4-5,8-9,11-12,29H2,1-3H3
InChIKeyLBFLCPVHPLLUQD-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.75
Rot. Bonds3

About 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

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 (PubChem CID 3534289) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID3534289
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2
InChIInChI=1S/C27H28N4O3S/c1-27(2)11-18-23(19(32)12-27)21(15-7-6-10-30-14-15)17(13-28)24(29)31(18)25-22(26(33)34-3)16-8-4-5-9-20(16)35-25/h6-7,10,14,21H,4-5,8-9,11-12,29H2,1-3H3
InChIKeyLBFLCPVHPLLUQD-UHFFFAOYSA-N
XLogP4.75
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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-[(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
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3940976
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
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
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-[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
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
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
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3873298
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is LBFLCPVHPLLUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-27(2)11-18-23(19(32)12-27)21(15-7-6-10-30-14-15)17(13-28)24(29)31(18)25-22(26(33)34-3)16-8-4-5-9-20(16)35-25/h6-7,10,14,21H,4-5,8-9,11-12,29H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 488.61 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3534289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).