(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide

C22H21N5O2S2 — CID 154546209

IUPAC(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILES[H]/N=C/c1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)CCc1nccs1)C2
InChIInChI=1S/C22H21N5O2S2/c23-12-17-16-7-10-27(21(29)6-5-20-25-9-11-30-20)14-18(16)31-22(17)26-19(28)4-3-15-2-1-8-24-13-15/h1-4,8-9,11-13,23H,5-7,10,14H2,(H,26,28)/b4-3+,23-12+
InChIKeyLHTREVCMAAEYTJ-PXETXYMMSA-N
MW451.58 g/mol
LogP3.77
Rot. Bonds7

About (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 154546209) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID154546209
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILES[H]/N=C/c1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)CCc1nccs1)C2
InChIInChI=1S/C22H21N5O2S2/c23-12-17-16-7-10-27(21(29)6-5-20-25-9-11-30-20)14-18(16)31-22(17)26-19(28)4-3-15-2-1-8-24-13-15/h1-4,8-9,11-13,23H,5-7,10,14H2,(H,26,28)/b4-3+,23-12+
InChIKeyLHTREVCMAAEYTJ-PXETXYMMSA-N
XLogP3.77
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide
CID 143148276
4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
CID 59306387
(E)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 59306441
N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 68611303
(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
tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate
CID 68610014
2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 70889412
N-[6-(2-hydroxyacetyl)-3-methanimidoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 143151808
N-[3-cyano-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 11502714
2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 70852140
(E)-N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 59306479
2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607688

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (CID 154546209) is (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is [H]/N=C/c1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)CCc1nccs1)C2.
What is the InChIKey of (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is LHTREVCMAAEYTJ-PXETXYMMSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c23-12-17-16-7-10-27(21(29)6-5-20-25-9-11-30-20)14-18(16)31-22(17)26-19(28)4-3-15-2-1-8-24-13-15/h1-4,8-9,11-13,23H,5-7,10,14H2,(H,26,28)/b4-3+,23-12+.
What are the key properties of (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 451.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 154546209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).