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

C28H32ClNO4S — CID 66597239

About 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

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 (PubChem CID 66597239) has the molecular formula C28H32ClNO4S and a molecular weight of 514.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 66597239
• Molecular Formula: C28H32ClNO4S
• Molecular Weight: 514.09 g/mol
• Exact Mass: 513.17
• IUPAC Name: 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
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1Cl)CCCO2)CCCC3
• InChI: InChI=1S/C28H32ClNO4S/c1-15-21(25(27(31)32-5)34-28(2,3)4)22(18-12-13-19-16(24(18)29)10-8-14-33-19)23-17-9-6-7-11-20(17)35-26(23)30-15/h12-13,25H,6-11,14H2,1-5H3
• InChIKey: VVEIJHDGPLZCHH-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.09
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1Cl)CCCO2)CCCC3.

What is the InChIKey of 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?

The InChIKey is VVEIJHDGPLZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4S/c1-15-21(25(27(31)32-5)34-28(2,3)4)22(18-12-13-19-16(24(18)29)10-8-14-33-19)23-17-9-6-7-11-20(17)35-26(23)30-15/h12-13,25H,6-11,14H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 514.09 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 66597239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).