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

C30H31NO2S — CID 66603338

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C30H31NO2S/c1-19-13-17-23(18-14-19)26-27-24-11-7-8-12-25(24)34-29(27)31-21(3)28(26)33-30(32)20(2)15-16-22-9-5-4-6-10-22/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3
InChIKeyPHRGVOBOPCFMDX-UHFFFAOYSA-N
MW469.65 g/mol
LogP7.63
Rot. Bonds6

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

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate (PubChem CID 66603338) has the molecular formula C30H31NO2S and a molecular weight of 469.65 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate
PubChem CID66603338
Molecular FormulaC30H31NO2S
Molecular Weight469.65 g/mol
Exact Mass469.21
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C30H31NO2S/c1-19-13-17-23(18-14-19)26-27-24-11-7-8-12-25(24)34-29(27)31-21(3)28(26)33-30(32)20(2)15-16-22-9-5-4-6-10-22/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3
InChIKeyPHRGVOBOPCFMDX-UHFFFAOYSA-N
XLogP7.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate (CID 66603338) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate is Cc1ccc(-c2c(OC(=O)C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate?
The InChIKey is PHRGVOBOPCFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2S/c1-19-13-17-23(18-14-19)26-27-24-11-7-8-12-25(24)34-29(27)31-21(3)28(26)33-30(32)20(2)15-16-22-9-5-4-6-10-22/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate has a molecular weight of 469.65 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate is sourced from PubChem (CID 66603338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).