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

C25H23N5OS — CID 3483653

IUPAC2-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
SMILESN#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C25H23N5OS/c26-12-17-16-7-2-1-3-10-21(16)32-25(17)30-19-8-4-9-20(31)23(19)22(18(13-27)24(30)28)15-6-5-11-29-14-15/h5-6,11,14,22H,1-4,7-10,28H2
InChIKeyBMQMOMRNJXMWBN-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.59
Rot. Bonds2

About 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

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 (PubChem CID 3483653) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3483653
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-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
SMILESN#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C25H23N5OS/c26-12-17-16-7-2-1-3-10-21(16)32-25(17)30-19-8-4-9-20(31)23(19)22(18(13-27)24(30)28)15-6-5-11-29-14-15/h5-6,11,14,22H,1-4,7-10,28H2
InChIKeyBMQMOMRNJXMWBN-UHFFFAOYSA-N
XLogP4.59
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
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
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
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-(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
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
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
2-amino-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
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
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42558847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)C1c1cccnc1.
What is the InChIKey of 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?
The InChIKey is BMQMOMRNJXMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c26-12-17-16-7-2-1-3-10-21(16)32-25(17)30-19-8-4-9-20(31)23(19)22(18(13-27)24(30)28)15-6-5-11-29-14-15/h5-6,11,14,22H,1-4,7-10,28H2.
What are the key properties of 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?
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 has a molecular weight of 441.56 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3483653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).