5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C22H20ClN5O5S — CID 25002203

About 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 25002203) has the molecular formula C22H20ClN5O5S and a molecular weight of 501.95 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 25002203
• Molecular Formula: C22H20ClN5O5S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.09
• IUPAC Name: 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2OC[C@@H](O)CO)nn1)c1ccc(Cl)s1
• InChI: InChI=1S/C22H20ClN5O5S/c23-20-7-6-19(34-20)22(32)24-10-14-11-28(26-25-14)17-5-4-15(27-8-2-1-3-21(27)31)9-18(17)33-13-16(30)12-29/h1-9,11,16,29-30H,10,12-13H2,(H,24,32)/t16-/m0/s1
• InChIKey: WOKSIRKAOPSOPP-INIZCTEOSA-N
• XLogP: 1.80
• TPSA: 131.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 25002203) is 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2OC[C@@H](O)CO)nn1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is WOKSIRKAOPSOPP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClN5O5S/c23-20-7-6-19(34-20)22(32)24-10-14-11-28(26-25-14)17-5-4-15(27-8-2-1-3-21(27)31)9-18(17)33-13-16(30)12-29/h1-9,11,16,29-30H,10,12-13H2,(H,24,32)/t16-/m0/s1.

What are the key properties of 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 25002203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).