(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C29H26N2O4S — CID 17115785

About (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17115785) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 17115785
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: COc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1-c1cc2ccccc2oc1=O
• InChI: InChI=1S/C29H26N2O4S/c1-18(2)20-11-8-19(9-12-20)10-15-27(32)31-29(36)30-22-13-14-23(26(17-22)34-3)24-16-21-6-4-5-7-25(21)35-28(24)33/h4-18H,1-3H3,(H2,30,31,32,36)/b15-10+
• InChIKey: WYXDZSCTDMEBBN-XNTDXEJSSA-N
• XLogP: 6.12
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17115785) is (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is COc1cc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1-c1cc2ccccc2oc1=O.

What is the InChIKey of (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is WYXDZSCTDMEBBN-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-18(2)20-11-8-19(9-12-20)10-15-27(32)31-29(36)30-22-13-14-23(26(17-22)34-3)24-16-21-6-4-5-7-25(21)35-28(24)33/h4-18H,1-3H3,(H2,30,31,32,36)/b15-10+.

What are the key properties of (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 498.60 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17115785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).