3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

C23H22ClNS2 — CID 43029675

IUPAC3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1c(-c2cccs2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl
InChIInChI=1S/C23H21NS2.ClH/c1-14-10-11-17-19(13-14)26-23-21(17)20(16-7-4-3-5-8-16)15(2)22(24-23)18-9-6-12-25-18;/h3-9,12,14H,10-11,13H2,1-2H3;1H
InChIKeyIINALHJUMLTIJR-UHFFFAOYSA-N
MW412.02 g/mol
LogP7.55
Rot. Bonds2

About 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (PubChem CID 43029675) has the molecular formula C23H22ClNS2 and a molecular weight of 412.02 g/mol. Its IUPAC name is 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

Compound Name3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
PubChem CID43029675
Molecular FormulaC23H22ClNS2
Molecular Weight412.02 g/mol
Exact Mass411.09
IUPAC Name3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1c(-c2cccs2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl
InChIInChI=1S/C23H21NS2.ClH/c1-14-10-11-17-19(13-14)26-23-21(17)20(16-7-4-3-5-8-16)15(2)22(24-23)18-9-6-12-25-18;/h3-9,12,14H,10-11,13H2,1-2H3;1H
InChIKeyIINALHJUMLTIJR-UHFFFAOYSA-N
XLogP7.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.02
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride with MolForge

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Related Compounds

3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394377
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
(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
7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 2928043
7-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458902
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2099466
ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
CID 2395708
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The IUPAC name of 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (CID 43029675) is 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.
What is the SMILES notation for 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The canonical SMILES for 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is Cc1c(-c2cccs2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl.
What is the InChIKey of 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The InChIKey is IINALHJUMLTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NS2.ClH/c1-14-10-11-17-19(13-14)26-23-21(17)20(16-7-4-3-5-8-16)15(2)22(24-23)18-9-6-12-25-18;/h3-9,12,14H,10-11,13H2,1-2H3;1H.
What are the key properties of 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 43029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).