5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide

C25H24ClN3O2S — CID 5302645

IUPAC5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H24ClN3O2S/c1-5-14-29(15-6-2)25(31)23-22(20-16(3)21(26)17(4)27-24(20)32-23)28-19(30)13-12-18-10-8-7-9-11-18/h5-13H,1-2,14-15H2,3-4H3,(H,28,30)/b13-12+
InChIKeyKHACAJFNDIZGKX-OUKQBFOZSA-N
MW466.01 g/mol
LogP6.03
Rot. Bonds8

About 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide

5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 5302645) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID5302645
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H24ClN3O2S/c1-5-14-29(15-6-2)25(31)23-22(20-16(3)21(26)17(4)27-24(20)32-23)28-19(30)13-12-18-10-8-7-9-11-18/h5-13H,1-2,14-15H2,3-4H3,(H,28,30)/b13-12+
InChIKeyKHACAJFNDIZGKX-OUKQBFOZSA-N
XLogP6.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide
CID 5302623
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
N,2-dibenzyl-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 55669656
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
CID 35278647
(Z)-N-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 22300964
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 74800361
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
(Z)-3-phenyl-N-[6-[[(Z)-3-phenylprop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 92904671

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide (CID 5302645) is 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide is C=CCN(CC=C)C(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KHACAJFNDIZGKX-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-5-14-29(15-6-2)25(31)23-22(20-16(3)21(26)17(4)27-24(20)32-23)28-19(30)13-12-18-10-8-7-9-11-18/h5-13H,1-2,14-15H2,3-4H3,(H,28,30)/b13-12+.
What are the key properties of 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide?
5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 5302645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).