ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H29NO4S2 — CID 90095774

About ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90095774) has the molecular formula C25H29NO4S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90095774
• Molecular Formula: C25H29NO4S2
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.15
• IUPAC Name: ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccsn2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C25H29NO4S2/c1-6-28-24(27)22(30-25(3,4)5)20-15(2)32-23(18-11-13-31-26-18)21(20)17-9-10-19-16(14-17)8-7-12-29-19/h9-11,13-14,22H,6-8,12H2,1-5H3
• InChIKey: OKNDPRZJVAYWHS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 57.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
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-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90095774) is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-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-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccsn2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is OKNDPRZJVAYWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S2/c1-6-28-24(27)22(30-25(3,4)5)20-15(2)32-23(18-11-13-31-26-18)21(20)17-9-10-19-16(14-17)8-7-12-29-19/h9-11,13-14,22H,6-8,12H2,1-5H3.

What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 471.64 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 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-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90095774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).