(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile

C17H13N3OS — CID 141110438

IUPAC(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc3c(/C=C/C#N)cnc(N)c23)c1
InChIInChI=1S/C17H13N3OS/c1-21-13-6-2-4-11(8-13)14-10-22-16-12(5-3-7-18)9-20-17(19)15(14)16/h2-6,8-10H,1H3,(H2,19,20)/b5-3+
InChIKeyMNBYNFHNORXVGH-HWKANZROSA-N
MW307.38 g/mol
LogP4.09
Rot. Bonds3

About (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile

(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile (PubChem CID 141110438) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile
PubChem CID141110438
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile
SMILESCOc1cccc(-c2csc3c(/C=C/C#N)cnc(N)c23)c1
InChIInChI=1S/C17H13N3OS/c1-21-13-6-2-4-11(8-13)14-10-22-16-12(5-3-7-18)9-20-17(19)15(14)16/h2-6,8-10H,1H3,(H2,19,20)/b5-3+
InChIKeyMNBYNFHNORXVGH-HWKANZROSA-N
XLogP4.09
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile (CID 141110438) is (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile is COc1cccc(-c2csc3c(/C=C/C#N)cnc(N)c23)c1.
What is the InChIKey of (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile?
The InChIKey is MNBYNFHNORXVGH-HWKANZROSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-21-13-6-2-4-11(8-13)14-10-22-16-12(5-3-7-18)9-20-17(19)15(14)16/h2-6,8-10H,1H3,(H2,19,20)/b5-3+.
What are the key properties of (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile?
(E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile has a molecular weight of 307.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enenitrile is sourced from PubChem (CID 141110438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).