prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H35N3O7S — CID 98355674

About prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355674) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355674
• Molecular Formula: C29H35N3O7S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.22
• IUPAC Name: prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@H]1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C29H35N3O7S/c1-6-11-39-28(35)25-18(3)30-29-32(26(25)20-12-22(36-4)15-23(13-20)37-5)21(17-40-29)14-24(33)31-10-8-9-19(16-31)27(34)38-7-2/h6,12-13,15,17,19,26H,1,7-11,14,16H2,2-5H3/t19-,26+/m1/s1
• InChIKey: FHYGPBVJXITCGK-BCHFMIIMSA-N
• XLogP: 4.20
• TPSA: 106.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355674) is prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@H]1c1cc(OC)cc(OC)c1.

What is the InChIKey of prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FHYGPBVJXITCGK-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-6-11-39-28(35)25-18(3)30-29-32(26(25)20-12-22(36-4)15-23(13-20)37-5)21(17-40-29)14-24(33)31-10-8-9-19(16-31)27(34)38-7-2/h6,12-13,15,17,19,26H,1,7-11,14,16H2,2-5H3/t19-,26+/m1/s1.

What are the key properties of prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).