benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C27H21N3O4S — CID 40874159

About benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40874159) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 40874159
• Molecular Formula: C27H21N3O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)Nc3cccc4ccccc34)c(=O)c12
• InChI: InChI=1S/C27H21N3O4S/c1-17-23-25(35-24(17)27(33)34-15-18-8-3-2-4-9-18)28-16-30(26(23)32)14-22(31)29-21-13-7-11-19-10-5-6-12-20(19)21/h2-13,16H,14-15H2,1H3,(H,29,31)
• InChIKey: CSELPYKIPRPIJQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40874159) is benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)Nc3cccc4ccccc34)c(=O)c12.

What is the InChIKey of benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CSELPYKIPRPIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-17-23-25(35-24(17)27(33)34-15-18-8-3-2-4-9-18)28-16-30(26(23)32)14-22(31)29-21-13-7-11-19-10-5-6-12-20(19)21/h2-13,16H,14-15H2,1H3,(H,29,31).

What are the key properties of benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40874159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).