2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine

C14H18N4OS — CID 163874957

IUPAC2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=CN)c1c[nH]c2ncc(S(=O)CCCC)cc12
InChIInChI=1S/C14H18N4OS/c1-2-3-4-20(19)11-5-12-13(10(6-15)7-16)9-18-14(12)17-8-11/h5-9,15H,2-4,16H2,1H3,(H,17,18)/b10-7?,15-6+
InChIKeyPOBRBHZUVCKSFF-CSTJABOYSA-N
MW290.39 g/mol
LogP2.42
Rot. Bonds6

About 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine

2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine (PubChem CID 163874957) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
PubChem CID163874957
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=CN)c1c[nH]c2ncc(S(=O)CCCC)cc12
InChIInChI=1S/C14H18N4OS/c1-2-3-4-20(19)11-5-12-13(10(6-15)7-16)9-18-14(12)17-8-11/h5-9,15H,2-4,16H2,1H3,(H,17,18)/b10-7?,15-6+
InChIKeyPOBRBHZUVCKSFF-CSTJABOYSA-N
XLogP2.42
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 143731741
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
CID 106884870
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide
CID 143384551
2-[4-(2-aminobutylamino)-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]pyrimidin-2-yl]-4-chlorophenol
CID 143569482
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;ethane
CID 153389354
4-[[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-butylindole-1-carboxamide
CID 154501031
(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 144751735
1-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 123135084
(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine
CID 126687304
3-(1-amino-3-iminoprop-1-en-2-yl)-6-N-methyl-2,7-naphthyridine-1,6-diamine
CID 142447617
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 76663370
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 165464603

Frequently Asked Questions

What is the IUPAC name of 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine?
The IUPAC name of 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine (CID 163874957) is 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine.
What is the SMILES notation for 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine?
The canonical SMILES for 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine is [H]/N=C/C(=CN)c1c[nH]c2ncc(S(=O)CCCC)cc12.
What is the InChIKey of 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine?
The InChIKey is POBRBHZUVCKSFF-CSTJABOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-3-4-20(19)11-5-12-13(10(6-15)7-16)9-18-14(12)17-8-11/h5-9,15H,2-4,16H2,1H3,(H,17,18)/b10-7?,15-6+.
What are the key properties of 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine?
2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine has a molecular weight of 290.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 163874957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).