3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C21H20N6O5S2 — CID 28527633

About 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 28527633) has the molecular formula C21H20N6O5S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 28527633
• Molecular Formula: C21H20N6O5S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.09
• IUPAC Name: 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COCc1nnc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)s1
• InChI: InChI=1S/C21H20N6O5S2/c1-11-16-19(34-17(11)18(29)23-12-6-4-5-7-13(12)32-3)22-10-27(20(16)30)8-14(28)24-21-26-25-15(33-21)9-31-2/h4-7,10H,8-9H2,1-3H3,(H,23,29)(H,24,26,28)
• InChIKey: USBKFANJCDPNIK-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 28527633) is 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is COCc1nnc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)s1.

What is the InChIKey of 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is USBKFANJCDPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S2/c1-11-16-19(34-17(11)18(29)23-12-6-4-5-7-13(12)32-3)22-10-27(20(16)30)8-14(28)24-21-26-25-15(33-21)9-31-2/h4-7,10H,8-9H2,1-3H3,(H,23,29)(H,24,26,28).

What are the key properties of 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 28527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).