ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate

C22H25ClN2O4S — CID 133216093

About ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate

ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate (PubChem CID 133216093) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
• PubChem CID: 133216093
• Molecular Formula: C22H25ClN2O4S
• Molecular Weight: 448.97 g/mol
• Exact Mass: 448.12
• IUPAC Name: ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=S)NC2CC(C)(C)Oc3cc(OC)ccc32)ccc1Cl
• InChI: InChI=1S/C22H25ClN2O4S/c1-5-28-20(26)16-10-13(6-9-17(16)23)24-21(30)25-18-12-22(2,3)29-19-11-14(27-4)7-8-15(18)19/h6-11,18H,5,12H2,1-4H3,(H2,24,25,30)
• InChIKey: MDUAWSQOHJDHNM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate (CID 133216093) is ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NC2CC(C)(C)Oc3cc(OC)ccc32)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate?

The InChIKey is MDUAWSQOHJDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-5-28-20(26)16-10-13(6-9-17(16)23)24-21(30)25-18-12-22(2,3)29-19-11-14(27-4)7-8-15(18)19/h6-11,18H,5,12H2,1-4H3,(H2,24,25,30).

What are the key properties of ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate?

ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate has a molecular weight of 448.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 133216093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).