2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile

C19H18N2O2S — CID 91942258

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H18N2O2S/c1-2-23-17-5-3-14(4-6-17)11-16(12-20)19(22)21-9-7-18-15(13-21)8-10-24-18/h3-6,8,10-11H,2,7,9,13H2,1H3
InChIKeyBUAMKQXXKMPCMY-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.64
Rot. Bonds4

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile

2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile (PubChem CID 91942258) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
PubChem CID91942258
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H18N2O2S/c1-2-23-17-5-3-14(4-6-17)11-16(12-20)19(22)21-9-7-18-15(13-21)8-10-24-18/h3-6,8,10-11H,2,7,9,13H2,1H3
InChIKeyBUAMKQXXKMPCMY-UHFFFAOYSA-N
XLogP3.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 42470354
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537702
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile (CID 91942258) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)C(=O)N2CCc3sccc3C2)cc1.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is BUAMKQXXKMPCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-2-23-17-5-3-14(4-6-17)11-16(12-20)19(22)21-9-7-18-15(13-21)8-10-24-18/h3-6,8,10-11H,2,7,9,13H2,1H3.
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 338.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 91942258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).