(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H33NO4S — CID 67644511

IUPAC(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC1CC(C)=CC=C1c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C26H33NO4S/c1-14-11-12-16(18(13-14)30-6)21-20(23(25(28)29)31-26(3,4)5)15(2)27-24-22(21)17-9-7-8-10-19(17)32-24/h11-12,18,23H,7-10,13H2,1-6H3,(H,28,29)/t18?,23-/m0/s1
InChIKeyBEBOVLLUWLAZIK-IMMUGOHXSA-N
MW455.62 g/mol
LogP6.17
Rot. Bonds5

About (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 67644511) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID67644511
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC1CC(C)=CC=C1c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C26H33NO4S/c1-14-11-12-16(18(13-14)30-6)21-20(23(25(28)29)31-26(3,4)5)15(2)27-24-22(21)17-9-7-8-10-19(17)32-24/h11-12,18,23H,7-10,13H2,1-6H3,(H,28,29)/t18?,23-/m0/s1
InChIKeyBEBOVLLUWLAZIK-IMMUGOHXSA-N
XLogP6.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-methyl-4-(2-methyl-2,3-dihydropyridin-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67642108
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
(2S)-2-[4-[(1S)-2-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67890973
1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890949
1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890926
(1S)-1-[4-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890945
methyl 2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 66597239
ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 67630518
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
CID 136999285
1-[4-(4-chloro-2-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chloro-2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-ethyl-2-hydroxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 159794911
methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate
CID 141407627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 67644511) is (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC1CC(C)=CC=C1c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2sc3c(c12)CCCC3.
What is the InChIKey of (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BEBOVLLUWLAZIK-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-14-11-12-16(18(13-14)30-6)21-20(23(25(28)29)31-26(3,4)5)15(2)27-24-22(21)17-9-7-8-10-19(17)32-24/h11-12,18,23H,7-10,13H2,1-6H3,(H,28,29)/t18?,23-/m0/s1.
What are the key properties of (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.62 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(6-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 67644511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).