N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C21H25N3O3S2 — CID 31799456

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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 31799456) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 31799456
• Molecular Formula: C21H25N3O3S2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1ccc(CN(C)C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1
• InChI: InChI=1S/C21H25N3O3S2/c1-13-7-8-14(27-13)11-24(2)18(25)9-10-28-12-17-22-20(26)19-15-5-3-4-6-16(15)29-21(19)23-17/h7-8H,3-6,9-12H2,1-2H3,(H,22,23,26)
• InChIKey: PEZTZCGSKPZZRR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 31799456) is N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1ccc(CN(C)C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1.

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

The InChIKey is PEZTZCGSKPZZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-13-7-8-14(27-13)11-24(2)18(25)9-10-28-12-17-22-20(26)19-15-5-3-4-6-16(15)29-21(19)23-17/h7-8H,3-6,9-12H2,1-2H3,(H,22,23,26).

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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 431.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 31799456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).