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

C23H21NO3S2 — CID 42549449

IUPAC(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C23H21NO3S2/c1-26-18-11-14-15(12-19(18)27-2)24-16-9-13(20-5-3-7-28-20)10-17(25)23(16)22(14)21-6-4-8-29-21/h3-8,11-13,22,24H,9-10H2,1-2H3/t13-,22+/m0/s1
InChIKeyKTMQQZJAFFZPNS-WHEQGISXSA-N
MW423.56 g/mol
LogP5.78
Rot. Bonds4

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

(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (PubChem CID 42549449) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.

Molecular Properties

Compound Name(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
PubChem CID42549449
Molecular FormulaC23H21NO3S2
Molecular Weight423.56 g/mol
Exact Mass423.10
IUPAC Name(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C23H21NO3S2/c1-26-18-11-14-15(12-19(18)27-2)24-16-9-13(20-5-3-7-28-20)10-17(25)23(16)22(14)21-6-4-8-29-21/h3-8,11-13,22,24H,9-10H2,1-2H3/t13-,22+/m0/s1
InChIKeyKTMQQZJAFFZPNS-WHEQGISXSA-N
XLogP5.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944263
(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
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
(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
6-(2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064318
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-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449

Frequently Asked Questions

What is the IUPAC name of (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The IUPAC name of (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one (CID 42549449) is (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one.
What is the SMILES notation for (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The canonical SMILES for (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is COc1cc2c(cc1OC)[C@H](c1cccs1)C1=C(C[C@H](c3cccs3)CC1=O)N2.
What is the InChIKey of (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
The InChIKey is KTMQQZJAFFZPNS-WHEQGISXSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-26-18-11-14-15(12-19(18)27-2)24-16-9-13(20-5-3-7-28-20)10-17(25)23(16)22(14)21-6-4-8-29-21/h3-8,11-13,22,24H,9-10H2,1-2H3/t13-,22+/m0/s1.
What are the key properties of (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one?
(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one has a molecular weight of 423.56 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one is sourced from PubChem (CID 42549449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).