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

C24H22N2O3S — CID 27881425

IUPAC(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccnc1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C24H22N2O3S/c1-28-20-11-16-17(12-21(20)29-2)26-18-9-15(22-6-4-8-30-22)10-19(27)24(18)23(16)14-5-3-7-25-13-14/h3-8,11-13,15,23,26H,9-10H2,1-2H3/t15-,23+/m0/s1
InChIKeyBJWGQPGUUJVREB-NPMXOYFQSA-N
MW418.52 g/mol
LogP5.12
Rot. Bonds4

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

(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (PubChem CID 27881425) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.

Molecular Properties

Compound Name(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
PubChem CID27881425
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccnc1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C24H22N2O3S/c1-28-20-11-16-17(12-21(20)29-2)26-18-9-15(22-6-4-8-30-22)10-19(27)24(18)23(16)14-5-3-7-25-13-14/h3-8,11-13,15,23,26H,9-10H2,1-2H3/t15-,23+/m0/s1
InChIKeyBJWGQPGUUJVREB-NPMXOYFQSA-N
XLogP5.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881381
(9R)-6,7-dimethoxy-9-pyridin-3-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879417
(3R,9R)-3-(3,4-dimethoxyphenyl)-6,8-dimethoxy-9-pyridin-3-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881288
(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
N-(4-fluorophenyl)-2-methyl-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4919835
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
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
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
9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499216
(6R,9S)-6-(2,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046175

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The IUPAC name of (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (CID 27881425) is (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-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-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The canonical SMILES for (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is COc1cc2c(cc1OC)[C@@H](c1cccnc1)C1=C(C[C@H](c3cccs3)CC1=O)N2.
What is the InChIKey of (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The InChIKey is BJWGQPGUUJVREB-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-28-20-11-16-17(12-21(20)29-2)26-18-9-15(22-6-4-8-30-22)10-19(27)24(18)23(16)14-5-3-7-25-13-14/h3-8,11-13,15,23,26H,9-10H2,1-2H3/t15-,23+/m0/s1.
What are the key properties of (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one has a molecular weight of 418.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is sourced from PubChem (CID 27881425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).