(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C19H16N2O4S — CID 7413045

IUPAC(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H16N2O4S/c22-16-9-12(17-2-1-7-26-17)8-15-19(16)14(10-18(23)20-15)11-3-5-13(6-4-11)21(24)25/h1-7,12,14H,8-10H2,(H,20,23)/t12-,14-/m0/s1
InChIKeyAFZFNIMBAMPYFQ-JSGCOSHPSA-N
MW368.41 g/mol
LogP3.66
Rot. Bonds3

About (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7413045) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7413045
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H16N2O4S/c22-16-9-12(17-2-1-7-26-17)8-15-19(16)14(10-18(23)20-15)11-3-5-13(6-4-11)21(24)25/h1-7,12,14H,8-10H2,(H,20,23)/t12-,14-/m0/s1
InChIKeyAFZFNIMBAMPYFQ-JSGCOSHPSA-N
XLogP3.66
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645149
(4R,7R)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645148
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732
(4S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28689437
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7248843
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7413045) is (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1.
What is the InChIKey of (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is AFZFNIMBAMPYFQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-16-9-12(17-2-1-7-26-17)8-15-19(16)14(10-18(23)20-15)11-3-5-13(6-4-11)21(24)25/h1-7,12,14H,8-10H2,(H,20,23)/t12-,14-/m0/s1.
What are the key properties of (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 368.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).