(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

C24H30N2O3S — CID 67642108

About (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

(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 (PubChem CID 67642108) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67642108
• Molecular Formula: C24H30N2O3S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.20
• IUPAC Name: (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
• SMILES: Cc1nc2sc3c(c2c(C2=CC=NC(C)C2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3
• InChI: InChI=1S/C24H30N2O3S/c1-13-12-15(10-11-25-13)19-18(21(23(27)28)29-24(3,4)5)14(2)26-22-20(19)16-8-6-7-9-17(16)30-22/h10-11,13,21H,6-9,12H2,1-5H3,(H,27,28)/t13?,21-/m0/s1
• InChIKey: VCMJITOYVDMFOQ-KCSFHACMSA-N
• XLogP: 5.67
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nc2sc3c(c2c(C2=CC=NC(C)C2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3.

What is the InChIKey of (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?

The InChIKey is VCMJITOYVDMFOQ-KCSFHACMSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-13-12-15(10-11-25-13)19-18(21(23(27)28)29-24(3,4)5)14(2)26-22-20(19)16-8-6-7-9-17(16)30-22/h10-11,13,21H,6-9,12H2,1-5H3,(H,27,28)/t13?,21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 426.58 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67642108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).