2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

C23H27N3O3S2 — CID 30438814

About 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 30438814) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• PubChem CID: 30438814
• Molecular Formula: C23H27N3O3S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.15
• IUPAC Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• SMILES: CCn1c(SCC(=O)N(C)Cc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H27N3O3S2/c1-4-26-22(28)20-17-10-5-6-11-18(17)31-21(20)24-23(26)30-14-19(27)25(2)13-15-8-7-9-16(12-15)29-3/h7-9,12H,4-6,10-11,13-14H2,1-3H3
• InChIKey: YHXUAMJOUJMNIY-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?

The IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 30438814) is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

What is the SMILES notation for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?

The canonical SMILES for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?

The InChIKey is YHXUAMJOUJMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-26-22(28)20-17-10-5-6-11-18(17)31-21(20)24-23(26)30-14-19(27)25(2)13-15-8-7-9-16(12-15)29-3/h7-9,12H,4-6,10-11,13-14H2,1-3H3.

What are the key properties of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 457.62 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 30438814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).