[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate

C30H33Cl2F2N3O8S2 — CID 72706697

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 72706697) has the molecular formula C30H33Cl2F2N3O8S2 and a molecular weight of 736.64 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate
• PubChem CID: 72706697
• Molecular Formula: C30H33Cl2F2N3O8S2
• Molecular Weight: 736.64 g/mol
• Exact Mass: 735.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate
• SMILES: CN(CCN1CCOCC1)S(=O)(=O)c1ccsc1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C30H33Cl2F2N3O8S2/c1-35(7-8-36-9-11-42-12-10-36)47(40,41)27-6-13-46-28(27)29(38)44-25(15-21-22(31)16-37(39)17-23(21)32)20-4-5-24(45-30(33)34)26(14-20)43-18-19-2-3-19/h4-6,13-14,16-17,19,25,30H,2-3,7-12,15,18H2,1H3/t25-/m0/s1
• InChIKey: LBPANHDVGZYHPV-VWLOTQADSA-N
• XLogP: 5.17
• TPSA: 121.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate (CID 72706697) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate is CN(CCN1CCOCC1)S(=O)(=O)c1ccsc1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate?

The InChIKey is LBPANHDVGZYHPV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33Cl2F2N3O8S2/c1-35(7-8-36-9-11-42-12-10-36)47(40,41)27-6-13-46-28(27)29(38)44-25(15-21-22(31)16-37(39)17-23(21)32)20-4-5-24(45-30(33)34)26(14-20)43-18-19-2-3-19/h4-6,13-14,16-17,19,25,30H,2-3,7-12,15,18H2,1H3/t25-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 736.64 g/mol, XLogP of 5.17, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 72706697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).