(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C26H29N3O7S2 — CID 23874899

About (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23874899) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23874899
• Molecular Formula: C26H29N3O7S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.14
• IUPAC Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccsc3)C=C(C(=O)Nc3cccnc3)O2)cc1
• InChI: InChI=1S/C26H29N3O7S2/c1-34-22-4-6-23(7-5-22)38(32,33)29(10-12-30)11-13-35-25-16-20(19-8-14-37-18-19)15-24(36-25)26(31)28-21-3-2-9-27-17-21/h2-9,14-15,17-18,20,25,30H,10-13,16H2,1H3,(H,28,31)/t20-,25+/m1/s1
• InChIKey: IITGKSKQPUDUTE-NLFFAJNJSA-N
• XLogP: 3.20
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23874899) is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccsc3)C=C(C(=O)Nc3cccnc3)O2)cc1.

What is the InChIKey of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is IITGKSKQPUDUTE-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H29N3O7S2/c1-34-22-4-6-23(7-5-22)38(32,33)29(10-12-30)11-13-35-25-16-20(19-8-14-37-18-19)15-24(36-25)26(31)28-21-3-2-9-27-17-21/h2-9,14-15,17-18,20,25,30H,10-13,16H2,1H3,(H,28,31)/t20-,25+/m1/s1.

What are the key properties of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-pyridin-3-yl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23874899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).