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

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

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357415) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357415
Molecular Formula	C26H31N3O6S
Molecular Weight	513.62 g/mol
Exact Mass	513.19
IUPAC Name	prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1cccc(OC)c1OC
InChI	InChI=1S/C26H31N3O6S/c1-5-11-35-25(31)22-16(2)28-26-29(23(22)19-9-6-10-20(32-3)24(19)33-4)17(15-36-26)13-21(30)27-14-18-8-7-12-34-18/h5-6,9-10,15,18,23H,1,7-8,11-14H2,2-4H3,(H,27,30)/t18-,23+/m0/s1
InChIKey	UDFAEJLRXQUIBI-FDDCHVKYSA-N
XLogP	3.69
TPSA	98.69 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357415) is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1cccc(OC)c1OC.

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

The InChIKey is UDFAEJLRXQUIBI-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-5-11-35-25(31)22-16(2)28-26-29(23(22)19-9-6-10-20(32-3)24(19)33-4)17(15-36-26)13-21(30)27-14-18-8-7-12-34-18/h5-6,9-10,15,18,23H,1,7-8,11-14H2,2-4H3,(H,27,30)/t18-,23+/m0/s1.

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

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).