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

C25H21Cl2NO3S — CID 27881346

IUPAC(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C25H21Cl2NO3S/c1-30-21-11-15-18(12-22(21)31-2)28-19-9-14(23-4-3-7-32-23)10-20(29)25(19)24(15)13-5-6-16(26)17(27)8-13/h3-8,11-12,14,24,28H,9-10H2,1-2H3/t14-,24+/m1/s1
InChIKeyMSWVFGPDFHZQBV-SHACYNPGSA-N
MW486.42 g/mol
LogP7.03
Rot. Bonds4

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

(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (PubChem CID 27881346) has the molecular formula C25H21Cl2NO3S and a molecular weight of 486.42 g/mol. Its IUPAC name is (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.

Molecular Properties

Compound Name(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
PubChem CID27881346
Molecular FormulaC25H21Cl2NO3S
Molecular Weight486.42 g/mol
Exact Mass485.06
IUPAC Name(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C25H21Cl2NO3S/c1-30-21-11-15-18(12-22(21)31-2)28-19-9-14(23-4-3-7-32-23)10-20(29)25(19)24(15)13-5-6-16(26)17(27)8-13/h3-8,11-12,14,24,28H,9-10H2,1-2H3/t14-,24+/m1/s1
InChIKeyMSWVFGPDFHZQBV-SHACYNPGSA-N
XLogP7.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(3S,9R)-6,7-dimethoxy-9-pyridin-3-yl-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881425
(3S,9R)-6,7-dimethoxy-9-(4-nitrophenyl)-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881381
methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2898276
(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
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)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443676
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449
methyl (4R,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319860
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
7-(3,4-dichlorophenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062944
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

Frequently Asked Questions

What is the IUPAC name of (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The IUPAC name of (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (CID 27881346) is (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.
What is the SMILES notation for (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The canonical SMILES for (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2.
What is the InChIKey of (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The InChIKey is MSWVFGPDFHZQBV-SHACYNPGSA-N. The full InChI is InChI=1S/C25H21Cl2NO3S/c1-30-21-11-15-18(12-22(21)31-2)28-19-9-14(23-4-3-7-32-23)10-20(29)25(19)24(15)13-5-6-16(26)17(27)8-13/h3-8,11-12,14,24,28H,9-10H2,1-2H3/t14-,24+/m1/s1.
What are the key properties of (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
(3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one has a molecular weight of 486.42 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-9-(3,4-dichlorophenyl)-6,7-dimethoxy-3-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is sourced from PubChem (CID 27881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).