(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide

C24H29N3O3S — CID 163478736

IUPAC(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESC=NCc1c(NC(=O)/C=C/c2ccccc2OCC)sc2c1CCN(C(=O)CCC)C2
InChIInChI=1S/C24H29N3O3S/c1-4-8-23(29)27-14-13-18-19(15-25-3)24(31-21(18)16-27)26-22(28)12-11-17-9-6-7-10-20(17)30-5-2/h6-7,9-12H,3-5,8,13-16H2,1-2H3,(H,26,28)/b12-11+
InChIKeyCCSJQKRALNVCPC-VAWYXSNFSA-N
MW439.58 g/mol
LogP4.68
Rot. Bonds9

About (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide

(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 163478736) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID163478736
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESC=NCc1c(NC(=O)/C=C/c2ccccc2OCC)sc2c1CCN(C(=O)CCC)C2
InChIInChI=1S/C24H29N3O3S/c1-4-8-23(29)27-14-13-18-19(15-25-3)24(31-21(18)16-27)26-22(28)12-11-17-9-6-7-10-20(17)30-5-2/h6-7,9-12H,3-5,8,13-16H2,1-2H3,(H,26,28)/b12-11+
InChIKeyCCSJQKRALNVCPC-VAWYXSNFSA-N
XLogP4.68
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89070183
(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
CID 69111948
(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 89032904
(E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 89032902
N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 163547420
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 3-cyano-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306369
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 68609631
pyridin-2-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306343

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide (CID 163478736) is (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide is C=NCc1c(NC(=O)/C=C/c2ccccc2OCC)sc2c1CCN(C(=O)CCC)C2.
What is the InChIKey of (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is CCSJQKRALNVCPC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-8-23(29)27-14-13-18-19(15-25-3)24(31-21(18)16-27)26-22(28)12-11-17-9-6-7-10-20(17)30-5-2/h6-7,9-12H,3-5,8,13-16H2,1-2H3,(H,26,28)/b12-11+.
What are the key properties of (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 439.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 163478736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).