methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C28H26N4O4S2 — CID 98406167

About methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 98406167) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 98406167
• Molecular Formula: C28H26N4O4S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.14
• IUPAC Name: methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(C)nc(SCC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)c2c1C
• InChI: InChI=1S/C28H26N4O4S2/c1-16-24-26(29-17(2)30-27(24)38-25(16)28(34)36-4)37-15-23(33)32-22(19-10-12-20(35-3)13-11-19)14-21(31-32)18-8-6-5-7-9-18/h5-13,22H,14-15H2,1-4H3/t22-/m1/s1
• InChIKey: BSLNOAIRHDMOMR-JOCHJYFZSA-N
• XLogP: 5.57
• TPSA: 93.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 98406167) is methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)c2c1C.

What is the InChIKey of methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is BSLNOAIRHDMOMR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-16-24-26(29-17(2)30-27(24)38-25(16)28(34)36-4)37-15-23(33)32-22(19-10-12-20(35-3)13-11-19)14-21(31-32)18-8-6-5-7-9-18/h5-13,22H,14-15H2,1-4H3/t22-/m1/s1.

What are the key properties of methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?

methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 98406167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).