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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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).