(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine

C23H21NOS — CID 51429695

IUPAC(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccccc1-c1cc(-c2ccco2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C23H21NOS/c1-14-9-10-17-21(12-14)26-23-22(17)18(20-8-5-11-25-20)13-19(24-23)16-7-4-3-6-15(16)2/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyBGSXPOHDVJFPDM-AWEZNQCLSA-N
MW359.49 g/mol
LogP6.66
Rot. Bonds2

About (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine

(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 51429695) has the molecular formula C23H21NOS and a molecular weight of 359.49 g/mol. Its IUPAC name is (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID51429695
Molecular FormulaC23H21NOS
Molecular Weight359.49 g/mol
Exact Mass359.13
IUPAC Name(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccccc1-c1cc(-c2ccco2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C23H21NOS/c1-14-9-10-17-21(12-14)26-23-22(17)18(20-8-5-11-25-20)13-19(24-23)16-7-4-3-6-15(16)2/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyBGSXPOHDVJFPDM-AWEZNQCLSA-N
XLogP6.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(furan-2-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 141284003
2-(furan-2-yl)-7-methyl-10-thia-12-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaene
CID 4883989
2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029641
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(7S)-2-[(1R)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 36982021
(14R)-4-(furan-2-yl)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2034818
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394406
(7S)-N-[(1R)-1-(furan-2-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9031341
ethane;2-(2-methylphenyl)furan
CID 142082580

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (CID 51429695) is (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is Cc1ccccc1-c1cc(-c2ccco2)c2c3c(sc2n1)C[C@@H](C)CC3.
What is the InChIKey of (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is BGSXPOHDVJFPDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21NOS/c1-14-9-10-17-21(12-14)26-23-22(17)18(20-8-5-11-25-20)13-19(24-23)16-7-4-3-6-15(16)2/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 359.49 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 51429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).