N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide

C23H27ClN2O3S — CID 46010251

IUPACN-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)CC
InChIInChI=1S/C23H27ClN2O3S/c1-4-10-25(22(27)5-2)14-23(28)26-11-8-21-18(9-12-30-21)20(26)15-29-17-6-7-19(24)16(3)13-17/h4,6-7,9,12-13,20H,1,5,8,10-11,14-15H2,2-3H3
InChIKeyUPFJIVQHEIQCMF-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.64
Rot. Bonds8

About N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide (PubChem CID 46010251) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
PubChem CID46010251
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC NameN-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)CC
InChIInChI=1S/C23H27ClN2O3S/c1-4-10-25(22(27)5-2)14-23(28)26-11-8-21-18(9-12-30-21)20(26)15-29-17-6-7-19(24)16(3)13-17/h4,6-7,9,12-13,20H,1,5,8,10-11,14-15H2,2-3H3
InChIKeyUPFJIVQHEIQCMF-UHFFFAOYSA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 46010253
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
CID 46010256
1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enyl-3-propylurea
CID 93166999
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 46010252
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
CID 93166785
N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 93166696
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166724
N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166722
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 93170496
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 93166674
N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 93171335
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclopropanecarboxamide
CID 46010226

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?
The IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide (CID 46010251) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?
The canonical SMILES for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)CC.
What is the InChIKey of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?
The InChIKey is UPFJIVQHEIQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-4-10-25(22(27)5-2)14-23(28)26-11-8-21-18(9-12-30-21)20(26)15-29-17-6-7-19(24)16(3)13-17/h4,6-7,9,12-13,20H,1,5,8,10-11,14-15H2,2-3H3.
What are the key properties of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide?
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide has a molecular weight of 447.00 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 46010251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).