3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea

C23H29N3O3S — CID 46012954

IUPAC3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)NCC
InChIInChI=1S/C23H29N3O3S/c1-4-12-25(23(28)24-5-2)15-22(27)26-13-10-21-18(11-14-30-21)19(26)16-29-20-9-7-6-8-17(20)3/h4,6-9,11,14,19H,1,5,10,12-13,15-16H2,2-3H3,(H,24,28)
InChIKeyVPZHULPZTJFMMS-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.78
Rot. Bonds8

About 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea

3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea (PubChem CID 46012954) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea
PubChem CID46012954
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)NCC
InChIInChI=1S/C23H29N3O3S/c1-4-12-25(23(28)24-5-2)15-22(27)26-13-10-21-18(11-14-30-21)19(26)16-29-20-9-7-6-8-17(20)3/h4,6-9,11,14,19H,1,5,10,12-13,15-16H2,2-3H3,(H,24,28)
InChIKeyVPZHULPZTJFMMS-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-ethyl-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1-prop-2-enylurea
CID 93171921
4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93171338
3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 46012404
3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93171343
1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-prop-2-enylurea
CID 46010317
1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea
CID 46012937
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93168667
N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46012337
N-ethyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 93171182
N-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171187
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide
CID 46011234

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea?
The IUPAC name of 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea (CID 46012954) is 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea?
The canonical SMILES for 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)NCC.
What is the InChIKey of 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea?
The InChIKey is VPZHULPZTJFMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-12-25(23(28)24-5-2)15-22(27)26-13-10-21-18(11-14-30-21)19(26)16-29-20-9-7-6-8-17(20)3/h4,6-9,11,14,19H,1,5,10,12-13,15-16H2,2-3H3,(H,24,28).
What are the key properties of 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea?
3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea has a molecular weight of 427.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-prop-2-enylurea is sourced from PubChem (CID 46012954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).