(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C20H18ClNOS — CID 15440331

IUPAC(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1c([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)sc2ccccc12
InChIInChI=1S/C20H18ClNOS/c21-17-13-7-2-4-10-16(13)24-20(17)18-14-8-5-11-23-19(14)12-6-1-3-9-15(12)22-18/h1-4,6-7,9-10,14,18-19,22H,5,8,11H2/t14-,18+,19+/m0/s1
InChIKeyZRSSLXLOIOOAIE-GDIGMMSISA-N
MW355.89 g/mol
LogP6.19
Rot. Bonds1

About (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 15440331) has the molecular formula C20H18ClNOS and a molecular weight of 355.89 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID15440331
Molecular FormulaC20H18ClNOS
Molecular Weight355.89 g/mol
Exact Mass355.08
IUPAC Name(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1c([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)sc2ccccc12
InChIInChI=1S/C20H18ClNOS/c21-17-13-7-2-4-10-16(13)24-20(17)18-14-8-5-11-23-19(14)12-6-1-3-9-15(12)22-18/h1-4,6-7,9-10,14,18-19,22H,5,8,11H2/t14-,18+,19+/m0/s1
InChIKeyZRSSLXLOIOOAIE-GDIGMMSISA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-5-naphthalen-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 23729559
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 102394845
(4aS,5S,10bS)-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 110282049
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 135070930
(4aR,5S,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11748458
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
CID 7305158
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
(4aR,5S,10bR)-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 56641869
4-(4-chlorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 66849079
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
(3aR,4R,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11870146

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 15440331) is (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Clc1c([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)sc2ccccc12.
What is the InChIKey of (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is ZRSSLXLOIOOAIE-GDIGMMSISA-N. The full InChI is InChI=1S/C20H18ClNOS/c21-17-13-7-2-4-10-16(13)24-20(17)18-14-8-5-11-23-19(14)12-6-1-3-9-15(12)22-18/h1-4,6-7,9-10,14,18-19,22H,5,8,11H2/t14-,18+,19+/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 355.89 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(3-chloro-1-benzothiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 15440331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).