(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

C26H24N4OS — CID 1042101

IUPAC(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
SMILESN#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24N4OS/c27-14-18-17-10-5-2-6-13-22(17)32-26(18)30-20-11-7-12-21(31)24(20)23(19(15-28)25(30)29)16-8-3-1-4-9-16/h1,3-4,8-9,23H,2,5-7,10-13,29H2/t23-/m1/s1
InChIKeyXJUYGWMEUGOOOV-HSZRJFAPSA-N
MW440.57 g/mol
LogP5.19
Rot. Bonds2

About (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

(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 (PubChem CID 1042101) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1042101
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(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
SMILESN#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24N4OS/c27-14-18-17-10-5-2-6-13-22(17)32-26(18)30-20-11-7-12-21(31)24(20)23(19(15-28)25(30)29)16-8-3-1-4-9-16/h1,3-4,8-9,23H,2,5-7,10-13,29H2/t23-/m1/s1
InChIKeyXJUYGWMEUGOOOV-HSZRJFAPSA-N
XLogP5.19
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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-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
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
(9S)-9-(4-fluorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),3(8),10,15(21)-tetraene-10-carbonitrile
CID 1239131
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
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
2-[4-(3-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294802
2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294735
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
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C(N)N(c2sc3c(c2C#N)CCCCC3)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XJUYGWMEUGOOOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N4OS/c27-14-18-17-10-5-2-6-13-22(17)32-26(18)30-20-11-7-12-21(31)24(20)23(19(15-28)25(30)29)16-8-3-1-4-9-16/h1,3-4,8-9,23H,2,5-7,10-13,29H2/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.57 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).