(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

C25H31NO4S — CID 67890973

IUPAC(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
SMILESCC1=CC[C@@H](c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)C(O)=C1
InChIInChI=1S/C25H31NO4S/c1-13-10-11-15(17(27)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)26-23-21(20)16-8-6-7-9-18(16)31-23/h10,12,15,22,27H,6-9,11H2,1-5H3,(H,28,29)/t15-,22+/m1/s1
InChIKeyJEQKMYHJOHFRFH-QRQCRPRQSA-N
MW441.59 g/mol
LogP6.30
Rot. Bonds4

About (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

(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 (PubChem CID 67890973) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67890973
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name(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
SMILESCC1=CC[C@@H](c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)C(O)=C1
InChIInChI=1S/C25H31NO4S/c1-13-10-11-15(17(27)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)26-23-21(20)16-8-6-7-9-18(16)31-23/h10,12,15,22,27H,6-9,11H2,1-5H3,(H,28,29)/t15-,22+/m1/s1
InChIKeyJEQKMYHJOHFRFH-QRQCRPRQSA-N
XLogP6.30
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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-(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
(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
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
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-(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
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
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
(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
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC[C@@H](c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)C(O)=C1.
What is the InChIKey of (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?
The InChIKey is JEQKMYHJOHFRFH-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-13-10-11-15(17(27)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)26-23-21(20)16-8-6-7-9-18(16)31-23/h10,12,15,22,27H,6-9,11H2,1-5H3,(H,28,29)/t15-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.59 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67890973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).