(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H22N6O2S — CID 42588866

IUPAC(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C24H22N6O2S/c1-32-17-7-5-16(6-8-17)30-19-3-2-4-20(31)23(19)22(18(10-25)24(30)26)21-9-15(12-33-21)11-29-14-27-13-28-29/h5-9,12-14,22H,2-4,11,26H2,1H3/t22-/m1/s1
InChIKeyLFHUQHHALPNBAX-JOCHJYFZSA-N
MW458.55 g/mol
LogP3.70
Rot. Bonds5

About (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42588866) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID42588866
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C24H22N6O2S/c1-32-17-7-5-16(6-8-17)30-19-3-2-4-20(31)23(19)22(18(10-25)24(30)26)21-9-15(12-33-21)11-29-14-27-13-28-29/h5-9,12-14,22H,2-4,11,26H2,1H3/t22-/m1/s1
InChIKeyLFHUQHHALPNBAX-JOCHJYFZSA-N
XLogP3.70
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5300671
(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578851
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296127
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5299969
2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129942
4-(2-amino-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinolin-1-yl)-N,N-diethylbenzamide
CID 71835237
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42588866) is (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)cc1.
What is the InChIKey of (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LFHUQHHALPNBAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-32-17-7-5-16(6-8-17)30-19-3-2-4-20(31)23(19)22(18(10-25)24(30)26)21-9-15(12-33-21)11-29-14-27-13-28-29/h5-9,12-14,22H,2-4,11,26H2,1H3/t22-/m1/s1.
What are the key properties of (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).