N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

C18H20N2O5S2 — CID 53121983

About N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53121983) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• PubChem CID: 53121983
• Molecular Formula: C18H20N2O5S2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.08
• IUPAC Name: N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• SMILES: Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)o1
• InChI: InChI=1S/C18H20N2O5S2/c1-12-2-3-13(25-12)11-19-17(21)7-9-27(23,24)14-4-5-16-15(10-14)20-18(22)6-8-26-16/h2-5,10H,6-9,11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: DAMCUNAJMUTSRU-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?

The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53121983) is N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?

The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)o1.

What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?

The InChIKey is DAMCUNAJMUTSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-12-2-3-13(25-12)11-19-17(21)7-9-27(23,24)14-4-5-16-15(10-14)20-18(22)6-8-26-16/h2-5,10H,6-9,11H2,1H3,(H,19,21)(H,20,22).

What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?

N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 408.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53121983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).