(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

C25H18N4O2S — CID 41073741

IUPAC(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESN#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1
InChIInChI=1S/C25H18N4O2S/c26-13-16-22(21-8-4-10-32-21)23-18(11-14(12-19(23)30)20-7-3-9-31-20)29-17-6-2-1-5-15(17)24(27)28-25(16)29/h1-10,14,22H,11-12H2,(H2,27,28)/t14-,22+/m0/s1
InChIKeyVLXIWFMBVLDIMD-RCDICMHDSA-N
MW438.51 g/mol
LogP4.80
Rot. Bonds2

About (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (PubChem CID 41073741) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
PubChem CID41073741
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESN#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1
InChIInChI=1S/C25H18N4O2S/c26-13-16-22(21-8-4-10-32-21)23-18(11-14(12-19(23)30)20-7-3-9-31-20)29-17-6-2-1-5-15(17)24(27)28-25(16)29/h1-10,14,22H,11-12H2,(H2,27,28)/t14-,22+/m0/s1
InChIKeyVLXIWFMBVLDIMD-RCDICMHDSA-N
XLogP4.80
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The IUPAC name of (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (CID 41073741) is (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.
What is the SMILES notation for (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The canonical SMILES for (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1.
What is the InChIKey of (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The InChIKey is VLXIWFMBVLDIMD-RCDICMHDSA-N. The full InChI is InChI=1S/C25H18N4O2S/c26-13-16-22(21-8-4-10-32-21)23-18(11-14(12-19(23)30)20-7-3-9-31-20)29-17-6-2-1-5-15(17)24(27)28-25(16)29/h1-10,14,22H,11-12H2,(H2,27,28)/t14-,22+/m0/s1.
What are the key properties of (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
(8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile has a molecular weight of 438.51 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S)-5-amino-11-(furan-2-yl)-9-oxo-8-thiophen-2-yl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 41073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).