N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide

C14H13N5O2S — CID 135950292

IUPACN-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide
SMILESCSc1nc(O)c(/C=C2\C=Nc3ncc(NC(C)=O)cc32)[nH]1
InChIInChI=1S/C14H13N5O2S/c1-7(20)17-9-4-10-8(5-15-12(10)16-6-9)3-11-13(21)19-14(18-11)22-2/h3-6,21H,1-2H3,(H,17,20)(H,18,19)/b8-3+
InChIKeyMAKQOCAQAQSYRL-FPYGCLRLSA-N
MW315.36 g/mol
LogP2.45
Rot. Bonds3

About N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide

N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide (PubChem CID 135950292) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide
PubChem CID135950292
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide
SMILESCSc1nc(O)c(/C=C2\C=Nc3ncc(NC(C)=O)cc32)[nH]1
InChIInChI=1S/C14H13N5O2S/c1-7(20)17-9-4-10-8(5-15-12(10)16-6-9)3-11-13(21)19-14(18-11)22-2/h3-6,21H,1-2H3,(H,17,20)(H,18,19)/b8-3+
InChIKeyMAKQOCAQAQSYRL-FPYGCLRLSA-N
XLogP2.45
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide?
The IUPAC name of N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide (CID 135950292) is N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide?
The canonical SMILES for N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide is CSc1nc(O)c(/C=C2\C=Nc3ncc(NC(C)=O)cc32)[nH]1.
What is the InChIKey of N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide?
The InChIKey is MAKQOCAQAQSYRL-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-7(20)17-9-4-10-8(5-15-12(10)16-6-9)3-11-13(21)19-14(18-11)22-2/h3-6,21H,1-2H3,(H,17,20)(H,18,19)/b8-3+.
What are the key properties of N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide?
N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide has a molecular weight of 315.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)methylidene]pyrrolo[2,3-b]pyridin-5-yl]acetamide is sourced from PubChem (CID 135950292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).