N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C29H17Cl3N2O4S — CID 3933108

About N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3933108) has the molecular formula C29H17Cl3N2O4S and a molecular weight of 595.89 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3933108
• Molecular Formula: C29H17Cl3N2O4S
• Molecular Weight: 595.89 g/mol
• Exact Mass: 594.00
• IUPAC Name: N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1
• InChI: InChI=1S/C29H17Cl3N2O4S/c30-17-5-9-21(23(31)14-17)26-11-7-19(37-26)8-12-27(35)34-29(39)33-18-6-10-20(24(32)15-18)22-13-16-3-1-2-4-25(16)38-28(22)36/h1-15H,(H2,33,34,35,39)
• InChIKey: YFUFNFMKUKNUKM-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.89
LogP ≤ 5	8.21
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 N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3933108) is N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1.

What is the InChIKey of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is YFUFNFMKUKNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3N2O4S/c30-17-5-9-21(23(31)14-17)26-11-7-19(37-26)8-12-27(35)34-29(39)33-18-6-10-20(24(32)15-18)22-13-16-3-1-2-4-25(16)38-28(22)36/h1-15H,(H2,33,34,35,39).

What are the key properties of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 595.89 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3933108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).