2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C27H26N4O2S — CID 4300066

IUPAC2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H26N4O2S/c1-2-33-17-12-10-16(11-13-17)24-20(15-29)26(30)31(21-7-5-8-22(32)25(21)24)27-19(14-28)18-6-3-4-9-23(18)34-27/h10-13,24H,2-9,30H2,1H3
InChIKeyWDDHOAMFZRMENP-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.20
Rot. Bonds4

About 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4300066) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4300066
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H26N4O2S/c1-2-33-17-12-10-16(11-13-17)24-20(15-29)26(30)31(21-7-5-8-22(32)25(21)24)27-19(14-28)18-6-3-4-9-23(18)34-27/h10-13,24H,2-9,30H2,1H3
InChIKeyWDDHOAMFZRMENP-UHFFFAOYSA-N
XLogP5.20
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4300066) is 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WDDHOAMFZRMENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-2-33-17-12-10-16(11-13-17)24-20(15-29)26(30)31(21-7-5-8-22(32)25(21)24)27-19(14-28)18-6-3-4-9-23(18)34-27/h10-13,24H,2-9,30H2,1H3.
What are the key properties of 2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 5.20, 4 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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).