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

C23H26N4O3S2 — CID 4672857

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

N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 4672857) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 4672857
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCNC(=O)NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC(C)C3
• InChI: InChI=1S/C23H26N4O3S2/c1-4-24-22(30)25-19(28)14(3)31-23-26-20-18(16-11-10-13(2)12-17(16)32-20)21(29)27(23)15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3,(H2,24,25,28,30)
• InChIKey: KDOZETQAWIGTFD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 4672857) is N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CCNC(=O)NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC(C)C3.

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

The InChIKey is KDOZETQAWIGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-4-24-22(30)25-19(28)14(3)31-23-26-20-18(16-11-10-13(2)12-17(16)32-20)21(29)27(23)15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3,(H2,24,25,28,30).

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

N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 470.62 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 4672857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).