methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H23N3O3S2 — CID 98206100

About methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98206100) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98206100
• Molecular Formula: C23H23N3O3S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.12
• IUPAC Name: methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C)c(C)c3)N2[C@H]1c1ccsc1
• InChI: InChI=1S/C23H23N3O3S2/c1-13-5-6-17(9-14(13)2)25-19(27)10-18-12-31-23-24-15(3)20(22(28)29-4)21(26(18)23)16-7-8-30-11-16/h5-9,11-12,21H,10H2,1-4H3,(H,25,27)/t21-/m0/s1
• InChIKey: SKVUOGAUPKIRLI-NRFANRHFSA-N
• XLogP: 5.14
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98206100) is methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C)c(C)c3)N2[C@H]1c1ccsc1.

What is the InChIKey of methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SKVUOGAUPKIRLI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-13-5-6-17(9-14(13)2)25-19(27)10-18-12-31-23-24-15(3)20(22(28)29-4)21(26(18)23)16-7-8-30-11-16/h5-9,11-12,21H,10H2,1-4H3,(H,25,27)/t21-/m0/s1.

What are the key properties of methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98206100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).