3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide

About 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide

3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 73401430) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name	3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID	73401430
Molecular Formula	C28H32N2O5S
Molecular Weight	508.64 g/mol
Exact Mass	508.20
IUPAC Name	3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide
SMILES	Cc1cc(OCC(=O)NC(CSCc2ccccc2)C(=O)NC(C)C)c2c3c(c(=O)oc2c1)CCC3
InChI	InChI=1S/C28H32N2O5S/c1-17(2)29-27(32)22(16-36-15-19-8-5-4-6-9-19)30-25(31)14-34-23-12-18(3)13-24-26(23)20-10-7-11-21(20)28(33)35-24/h4-6,8-9,12-13,17,22H,7,10-11,14-16H2,1-3H3,(H,29,32)(H,30,31)
InChIKey	KWUFMFRSWXBYNP-UHFFFAOYSA-N
XLogP	3.91
TPSA	97.64 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide (CID 73401430) is 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide is Cc1cc(OCC(=O)NC(CSCc2ccccc2)C(=O)NC(C)C)c2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is KWUFMFRSWXBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-17(2)29-27(32)22(16-36-15-19-8-5-4-6-9-19)30-25(31)14-34-23-12-18(3)13-24-26(23)20-10-7-11-21(20)28(33)35-24/h4-6,8-9,12-13,17,22H,7,10-11,14-16H2,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide?

3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 508.64 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 73401430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).