(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline

C29H34FNS — CID 58822296

IUPAC(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
SMILESCc1ccc([C@H](F)c2c(C3CCCC3)nc3c(c2-c2ccsc2)[C@@H](C)CC(C)(C)C3)cc1
InChIInChI=1S/C29H34FNS/c1-18-9-11-20(12-10-18)27(30)26-25(22-13-14-32-17-22)24-19(2)15-29(3,4)16-23(24)31-28(26)21-7-5-6-8-21/h9-14,17,19,21,27H,5-8,15-16H2,1-4H3/t19-,27-/m0/s1
InChIKeyUCAWTBZFVAANCD-PPHZAIPVSA-N
MW447.66 g/mol
LogP8.91
Rot. Bonds4

About (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline

(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline (PubChem CID 58822296) has the molecular formula C29H34FNS and a molecular weight of 447.66 g/mol. Its IUPAC name is (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
PubChem CID58822296
Molecular FormulaC29H34FNS
Molecular Weight447.66 g/mol
Exact Mass447.24
IUPAC Name(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
SMILESCc1ccc([C@H](F)c2c(C3CCCC3)nc3c(c2-c2ccsc2)[C@@H](C)CC(C)(C)C3)cc1
InChIInChI=1S/C29H34FNS/c1-18-9-11-20(12-10-18)27(30)26-25(22-13-14-32-17-22)24-19(2)15-29(3,4)16-23(24)31-28(26)21-7-5-6-8-21/h9-14,17,19,21,27H,5-8,15-16H2,1-4H3/t19-,27-/m0/s1
InChIKeyUCAWTBZFVAANCD-PPHZAIPVSA-N
XLogP8.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Fluorobenzylsulfanyl)-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1886699
2-[(4-Methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746694
4-(4-Fluorophenyl)-2-phenyl-6-(thiophen-2-yl)pyridine
CID 13191012
6-Fluoro-3-propan-2-yl-2-thiophen-2-ylquinoline
CID 164677045
2-Fluoro-6-[5-[(1-fluoro-4-methylnaphthalen-2-yl)methyl]thiophen-2-yl]pyridine
CID 58242604
(5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
CID 59890498
8-Fluoro-4-methyl-2-phenyl-7-thiophen-2-ylquinoline
CID 68899590
2-[2-[3-[2-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]quinoline
CID 123697272
2-[2-[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]quinoline
CID 123961438
2-[(E)-1-[2-methyl-5-(trifluoromethyl)phenyl]prop-1-en-2-yl]-4-[(E)-2-thiophen-2-ylethenyl]quinoline
CID 145553115
3,3,6-Trimethyl-1,2,3,4-tetrahydrobenzothieno[2,3-c]quinoline
CID 4890487
12-Thiophen-2-ylspiro[11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17)-hexaene-9,1'-cyclohexane]
CID 16038519

Frequently Asked Questions

What is the IUPAC name of (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?
The IUPAC name of (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline (CID 58822296) is (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline.
What is the SMILES notation for (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?
The canonical SMILES for (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline is Cc1ccc([C@H](F)c2c(C3CCCC3)nc3c(c2-c2ccsc2)[C@@H](C)CC(C)(C)C3)cc1.
What is the InChIKey of (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?
The InChIKey is UCAWTBZFVAANCD-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H34FNS/c1-18-9-11-20(12-10-18)27(30)26-25(22-13-14-32-17-22)24-19(2)15-29(3,4)16-23(24)31-28(26)21-7-5-6-8-21/h9-14,17,19,21,27H,5-8,15-16H2,1-4H3/t19-,27-/m0/s1.
What are the key properties of (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?
(5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline has a molecular weight of 447.66 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-cyclopentyl-3-[(S)-fluoro-(4-methylphenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 58822296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).