3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C15H13N5OS — CID 123557660

IUPAC3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCSc1ncc(-c2cnc3[nH]cc(C=CC(N)=O)c3c2)cn1
InChIInChI=1S/C15H13N5OS/c1-22-15-19-7-11(8-20-15)10-4-12-9(2-3-13(16)21)5-17-14(12)18-6-10/h2-8H,1H3,(H2,16,21)(H,17,18)
InChIKeyNNPUYVJYYBMOOZ-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.24
Rot. Bonds4

About 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 123557660) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID123557660
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCSc1ncc(-c2cnc3[nH]cc(C=CC(N)=O)c3c2)cn1
InChIInChI=1S/C15H13N5OS/c1-22-15-19-7-11(8-20-15)10-4-12-9(2-3-13(16)21)5-17-14(12)18-6-10/h2-8H,1H3,(H2,16,21)(H,17,18)
InChIKeyNNPUYVJYYBMOOZ-UHFFFAOYSA-N
XLogP2.24
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-(7-fluoroquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267845
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
(E)-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118254297
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705573
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123880284
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
(E)-3-[5-[4-(5-methylpyridine-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705583

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 123557660) is 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CSc1ncc(-c2cnc3[nH]cc(C=CC(N)=O)c3c2)cn1.
What is the InChIKey of 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is NNPUYVJYYBMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-22-15-19-7-11(8-20-15)10-4-12-9(2-3-13(16)21)5-17-14(12)18-6-10/h2-8H,1H3,(H2,16,21)(H,17,18).
What are the key properties of 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 311.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 123557660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).