2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide

C25H30N4O5S — CID 139029775

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
SMILESCOCc1nc(C(Cc2ccccc2)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n[nH]1
InChIInChI=1S/C25H30N4O5S/c1-16-12-19(30)22(32)23(34-16)25(8-10-35-11-9-25)14-21(31)26-18(13-17-6-4-3-5-7-17)24-27-20(15-33-2)28-29-24/h3-7,12,18,32H,8-11,13-15H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyBEVBHQFGIUHHJD-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.17
Rot. Bonds9

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (PubChem CID 139029775) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
PubChem CID139029775
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
SMILESCOCc1nc(C(Cc2ccccc2)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n[nH]1
InChIInChI=1S/C25H30N4O5S/c1-16-12-19(30)22(32)23(34-16)25(8-10-35-11-9-25)14-21(31)26-18(13-17-6-4-3-5-7-17)24-27-20(15-33-2)28-29-24/h3-7,12,18,32H,8-11,13-15H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyBEVBHQFGIUHHJD-UHFFFAOYSA-N
XLogP3.17
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (CID 139029775) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is COCc1nc(C(Cc2ccccc2)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n[nH]1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?
The InChIKey is BEVBHQFGIUHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16-12-19(30)22(32)23(34-16)25(8-10-35-11-9-25)14-21(31)26-18(13-17-6-4-3-5-7-17)24-27-20(15-33-2)28-29-24/h3-7,12,18,32H,8-11,13-15H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is sourced from PubChem (CID 139029775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).