N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide

C21H20N4O3S — CID 58869950

IUPACN-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide
SMILESCC1=C(C)C(SCC(=O)Nc2ccc(C#N)cn2)N(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H20N4O3S/c1-13-14(2)21(25(20(13)28)11-15-3-6-17(26)7-4-15)29-12-19(27)24-18-8-5-16(9-22)10-23-18/h3-8,10,21,26H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyMYQJDEDZNKAHFK-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.04
Rot. Bonds6

About N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide

N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide (PubChem CID 58869950) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide
PubChem CID58869950
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide
SMILESCC1=C(C)C(SCC(=O)Nc2ccc(C#N)cn2)N(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H20N4O3S/c1-13-14(2)21(25(20(13)28)11-15-3-6-17(26)7-4-15)29-12-19(27)24-18-8-5-16(9-22)10-23-18/h3-8,10,21,26H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyMYQJDEDZNKAHFK-UHFFFAOYSA-N
XLogP3.04
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide (CID 58869950) is N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide is CC1=C(C)C(SCC(=O)Nc2ccc(C#N)cn2)N(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide?
The InChIKey is MYQJDEDZNKAHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-14(2)21(25(20(13)28)11-15-3-6-17(26)7-4-15)29-12-19(27)24-18-8-5-16(9-22)10-23-18/h3-8,10,21,26H,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide?
N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-pyridinyl)-2-[[1-[(4-hydroxyphenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 58869950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).