ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H31NO5S — CID 90093340

About ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90093340) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90093340
• Molecular Formula: C27H31NO5S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.19
• IUPAC Name: ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(CO)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C27H31NO5S/c1-5-31-26(30)24(33-27(2,3)4)23-21(16-29)34-25(17-10-12-28-13-11-17)22(23)19-8-9-20-18(15-19)7-6-14-32-20/h8-13,15,24,29H,5-7,14,16H2,1-4H3
• InChIKey: SWFVXEWDUIGLJC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90093340) is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(CO)sc(-c2ccncc2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is SWFVXEWDUIGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-5-31-26(30)24(33-27(2,3)4)23-21(16-29)34-25(17-10-12-28-13-11-17)22(23)19-8-9-20-18(15-19)7-6-14-32-20/h8-13,15,24,29H,5-7,14,16H2,1-4H3.

What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 481.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90093340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).