3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine

C29H24Cl2N2S — CID 2465728

IUPAC3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc(-c2nc3sc4c(c3c(-c3ccccc3)c2Cl)CCCC4)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N2S/c1-17-16-23(18(2)33(17)21-14-12-20(30)13-15-21)28-27(31)25(19-8-4-3-5-9-19)26-22-10-6-7-11-24(22)34-29(26)32-28/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3
InChIKeyDOMDLHUHMVRNGH-UHFFFAOYSA-N
MW503.50 g/mol
LogP9.22
Rot. Bonds3

About 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine

3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 2465728) has the molecular formula C29H24Cl2N2S and a molecular weight of 503.50 g/mol. Its IUPAC name is 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID2465728
Molecular FormulaC29H24Cl2N2S
Molecular Weight503.50 g/mol
Exact Mass502.10
IUPAC Name3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc(-c2nc3sc4c(c3c(-c3ccccc3)c2Cl)CCCC4)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N2S/c1-17-16-23(18(2)33(17)21-14-12-20(30)13-15-21)28-27(31)25(19-8-4-3-5-9-19)26-22-10-6-7-11-24(22)34-29(26)32-28/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3
InChIKeyDOMDLHUHMVRNGH-UHFFFAOYSA-N
XLogP9.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2133018
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
CID 177437201
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 21034848
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501466
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
3-(4-chlorophenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (CID 2465728) is 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is Cc1cc(-c2nc3sc4c(c3c(-c3ccccc3)c2Cl)CCCC4)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is DOMDLHUHMVRNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2S/c1-17-16-23(18(2)33(17)21-14-12-20(30)13-15-21)28-27(31)25(19-8-4-3-5-9-19)26-22-10-6-7-11-24(22)34-29(26)32-28/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3.
What are the key properties of 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 503.50 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 2465728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).