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

C27H33NO2S — CID 66603708

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CC(C)(C)C)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C27H33NO2S/c1-16-11-13-19(14-12-16)22-23-20-9-7-8-10-21(20)31-25(23)28-18(3)24(22)30-26(29)17(2)15-27(4,5)6/h11-14,17H,7-10,15H2,1-6H3
InChIKeyJNZHVOQIPJGSQR-UHFFFAOYSA-N
MW435.63 g/mol
LogP7.44
Rot. Bonds4

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

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate (PubChem CID 66603708) has the molecular formula C27H33NO2S and a molecular weight of 435.63 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate
PubChem CID66603708
Molecular FormulaC27H33NO2S
Molecular Weight435.63 g/mol
Exact Mass435.22
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CC(C)(C)C)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C27H33NO2S/c1-16-11-13-19(14-12-16)22-23-20-9-7-8-10-21(20)31-25(23)28-18(3)24(22)30-26(29)17(2)15-27(4,5)6/h11-14,17H,7-10,15H2,1-6H3
InChIKeyJNZHVOQIPJGSQR-UHFFFAOYSA-N
XLogP7.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 57.44
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] 2,4,4-trimethylpentanoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate (CID 66603708) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate is Cc1ccc(-c2c(OC(=O)C(C)CC(C)(C)C)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] 2,4,4-trimethylpentanoate?
The InChIKey is JNZHVOQIPJGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2S/c1-16-11-13-19(14-12-16)22-23-20-9-7-8-10-21(20)31-25(23)28-18(3)24(22)30-26(29)17(2)15-27(4,5)6/h11-14,17H,7-10,15H2,1-6H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate has a molecular weight of 435.63 g/mol, XLogP of 7.44, 4 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] 2,4,4-trimethylpentanoate is sourced from PubChem (CID 66603708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).