[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid

C31H33Cl2F2N3O8S2 — CID 71092400

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid (PubChem CID 71092400) has the molecular formula C31H33Cl2F2N3O8S2 and a molecular weight of 748.65 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-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid
• PubChem CID: 71092400
• Molecular Formula: C31H33Cl2F2N3O8S2
• Molecular Weight: 748.65 g/mol
• Exact Mass: 747.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid
• SMILES: CN(C)Cc1ccc(C(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)s1.O=CO
• InChI: InChI=1S/C30H31Cl2F2N3O6S2.CH2O2/c1-35(2)13-19-6-8-26(45-19)27(38)37-9-10-44-28(37)29(39)42-24(12-20-21(31)14-36(40)15-22(20)32)18-5-7-23(43-30(33)34)25(11-18)41-16-17-3-4-17;2-1-3/h5-8,11,14-15,17,24,28,30H,3-4,9-10,12-13,16H2,1-2H3;1H,(H,2,3)/t24-,28?;/m0./s1
• InChIKey: PUCCSAIKOZJWMA-UMBBOSETSA-N
• XLogP: 5.88
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid (CID 71092400) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid.

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-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid is CN(C)Cc1ccc(C(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)s1.O=CO.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid?

The InChIKey is PUCCSAIKOZJWMA-UMBBOSETSA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O6S2.CH2O2/c1-35(2)13-19-6-8-26(45-19)27(38)37-9-10-44-28(37)29(39)42-24(12-20-21(31)14-36(40)15-22(20)32)18-5-7-23(43-30(33)34)25(11-18)41-16-17-3-4-17;2-1-3/h5-8,11,14-15,17,24,28,30H,3-4,9-10,12-13,16H2,1-2H3;1H,(H,2,3)/t24-,28?;/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-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid has a molecular weight of 748.65 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 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-[5-[(dimethylamino)methyl]thiophene-2-carbonyl]-1,3-thiazolidine-2-carboxylate;formic acid is sourced from PubChem (CID 71092400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).