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

C24H29N3O3S2 — CID 46619270

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

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 46619270) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
• PubChem CID: 46619270
• Molecular Formula: C24H29N3O3S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
• SMILES: CCn1c(SC(C)C(=O)NCc2ccccc2OC)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C24H29N3O3S2/c1-5-27-23(29)20-17-11-10-14(2)12-19(17)32-22(20)26-24(27)31-15(3)21(28)25-13-16-8-6-7-9-18(16)30-4/h6-9,14-15H,5,10-13H2,1-4H3,(H,25,28)
• InChIKey: RWQSOJHNYPZNOC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 46619270) is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

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

The canonical SMILES for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is CCn1c(SC(C)C(=O)NCc2ccccc2OC)nc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is RWQSOJHNYPZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-5-27-23(29)20-17-11-10-14(2)12-19(17)32-22(20)26-24(27)31-15(3)21(28)25-13-16-8-6-7-9-18(16)30-4/h6-9,14-15H,5,10-13H2,1-4H3,(H,25,28).

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

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 471.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 46619270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).