ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C27H25N5O4S — CID 3654800

About ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3654800) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 3654800
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2ncn(N=Cc3ccc(N4CCC(c5ccc(OC)cc5)=N4)cc3)c(=O)c2c1C
• InChI: InChI=1S/C27H25N5O4S/c1-4-36-27(34)24-17(2)23-25(37-24)28-16-32(26(23)33)29-15-18-5-9-20(10-6-18)31-14-13-22(30-31)19-7-11-21(35-3)12-8-19/h5-12,15-16H,4,13-14H2,1-3H3
• InChIKey: WDVQTILXBHPWCC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 98.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 3654800) is ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(N=Cc3ccc(N4CCC(c5ccc(OC)cc5)=N4)cc3)c(=O)c2c1C.

What is the InChIKey of ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is WDVQTILXBHPWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-4-36-27(34)24-17(2)23-25(37-24)28-16-32(26(23)33)29-15-18-5-9-20(10-6-18)31-14-13-22(30-31)19-7-11-21(35-3)12-8-19/h5-12,15-16H,4,13-14H2,1-3H3.

What are the key properties of ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3654800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).