(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one

C25H22N2O5S — CID 27881381

IUPAC(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C25H22N2O5S/c1-31-21-12-17-18(13-22(21)32-2)26-19-10-15(23-4-3-9-33-23)11-20(28)25(19)24(17)14-5-7-16(8-6-14)27(29)30/h3-9,12-13,15,24,26H,10-11H2,1-2H3/t15-,24+/m0/s1
InChIKeyGYOSDWNUWCOOTD-IZHWHUGBSA-N
MW462.53 g/mol
LogP5.63
Rot. Bonds5

About (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one

(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (PubChem CID 27881381) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.

Molecular Properties

Compound Name(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
PubChem CID27881381
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C25H22N2O5S/c1-31-21-12-17-18(13-22(21)32-2)26-19-10-15(23-4-3-9-33-23)11-20(28)25(19)24(17)14-5-7-16(8-6-14)27(29)30/h3-9,12-13,15,24,26H,10-11H2,1-2H3/t15-,24+/m0/s1
InChIKeyGYOSDWNUWCOOTD-IZHWHUGBSA-N
XLogP5.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 42549449
(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881346
(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881425
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1319478
(6S,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1319474
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950230
(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
methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944263
6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061786
2-methoxyethyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055864

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The IUPAC name of (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (CID 27881381) is (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.
What is the SMILES notation for (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The canonical SMILES for (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2.
What is the InChIKey of (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The InChIKey is GYOSDWNUWCOOTD-IZHWHUGBSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-31-21-12-17-18(13-22(21)32-2)26-19-10-15(23-4-3-9-33-23)11-20(28)25(19)24(17)14-5-7-16(8-6-14)27(29)30/h3-9,12-13,15,24,26H,10-11H2,1-2H3/t15-,24+/m0/s1.
What are the key properties of (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one has a molecular weight of 462.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is sourced from PubChem (CID 27881381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).