propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H27N3O6S2 — CID 40824396

About propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40824396) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 40824396
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O)sc2c1CCCC2
• InChI: InChI=1S/C24H27N3O6S2/c1-5-32-23(30)18-14-8-6-7-9-15(14)34-21(18)26-16(28)10-27-11-25-20-17(22(27)29)13(4)19(35-20)24(31)33-12(2)3/h11-12H,5-10H2,1-4H3,(H,26,28)
• InChIKey: OLIZLRYJZWADDR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40824396) is propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O)sc2c1CCCC2.

What is the InChIKey of propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is OLIZLRYJZWADDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-5-32-23(30)18-14-8-6-7-9-15(14)34-21(18)26-16(28)10-27-11-25-20-17(22(27)29)13(4)19(35-20)24(31)33-12(2)3/h11-12H,5-10H2,1-4H3,(H,26,28).

What are the key properties of propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40824396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).