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

C26H22N6O2S — CID 5299969

IUPAC2-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
SMILESCc1cc(N2C(N)=C(C#N)C(c3cc(Cn4cnc5ccccc54)cs3)C3=C2CCCC3=O)no1
InChIInChI=1S/C26H22N6O2S/c1-15-9-23(30-34-15)32-20-7-4-8-21(33)25(20)24(17(11-27)26(32)28)22-10-16(13-35-22)12-31-14-29-18-5-2-3-6-19(18)31/h2-3,5-6,9-10,13-14,24H,4,7-8,12,28H2,1H3
InChIKeyWPOXXENUNDANEE-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 5299969) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID5299969
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name2-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
SMILESCc1cc(N2C(N)=C(C#N)C(c3cc(Cn4cnc5ccccc54)cs3)C3=C2CCCC3=O)no1
InChIInChI=1S/C26H22N6O2S/c1-15-9-23(30-34-15)32-20-7-4-8-21(33)25(20)24(17(11-27)26(32)28)22-10-16(13-35-22)12-31-14-29-18-5-2-3-6-19(18)31/h2-3,5-6,9-10,13-14,24H,4,7-8,12,28H2,1H3
InChIKeyWPOXXENUNDANEE-UHFFFAOYSA-N
XLogP4.75
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5298101
(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
ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 42583836
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
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1045952
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4229896
2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5300672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2C(N)=C(C#N)C(c3cc(Cn4cnc5ccccc54)cs3)C3=C2CCCC3=O)no1.
What is the InChIKey of 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?
The InChIKey is WPOXXENUNDANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-15-9-23(30-34-15)32-20-7-4-8-21(33)25(20)24(17(11-27)26(32)28)22-10-16(13-35-22)12-31-14-29-18-5-2-3-6-19(18)31/h2-3,5-6,9-10,13-14,24H,4,7-8,12,28H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 482.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5299969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).