4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol

C22H31N5O5S3 — CID 173478864

About 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol

4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol (PubChem CID 173478864) has the molecular formula C22H31N5O5S3 and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol
• PubChem CID: 173478864
• Molecular Formula: C22H31N5O5S3
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol
• SMILES: CC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)(=O)N3CCCC3)c2O)C(C)(C)C)c1
• InChI: InChI=1S/C22H31N5O5S3/c1-13(2)14-10-16(32-11-14)18(22(3,4)5)24-20-19(25-34(29)26-20)23-15-12-33-21(17(15)28)35(30,31)27-8-6-7-9-27/h10-13,18,28H,6-9H2,1-5H3,(H,23,25)(H,24,26)/t18-,34?/m0/s1
• InChIKey: MBPXSKFGKAGUDO-HHVMLXBWSA-N
• XLogP: 4.84
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol?

The IUPAC name of 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol (CID 173478864) is 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol.

What is the SMILES notation for 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol?

The canonical SMILES for 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol is CC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)(=O)N3CCCC3)c2O)C(C)(C)C)c1.

What is the InChIKey of 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol?

The InChIKey is MBPXSKFGKAGUDO-HHVMLXBWSA-N. The full InChI is InChI=1S/C22H31N5O5S3/c1-13(2)14-10-16(32-11-14)18(22(3,4)5)24-20-19(25-34(29)26-20)23-15-12-33-21(17(15)28)35(30,31)27-8-6-7-9-27/h10-13,18,28H,6-9H2,1-5H3,(H,23,25)(H,24,26)/t18-,34?/m0/s1.

What are the key properties of 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol?

4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol has a molecular weight of 541.72 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-pyrrolidin-1-ylsulfonylthiophen-3-ol is sourced from PubChem (CID 173478864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).