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

C22H27N3O3S — CID 93171921

IUPAC3-ethyl-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NCC
InChIInChI=1S/C22H27N3O3S/c1-3-12-24(22(27)23-4-2)15-21(26)25-13-10-20-18(11-14-29-20)19(25)16-28-17-8-6-5-7-9-17/h3,5-9,11,14,19H,1,4,10,12-13,15-16H2,2H3,(H,23,27)/t19-/m1/s1
InChIKeyIBROJTITJYMQGX-LJQANCHMSA-N
MW413.54 g/mol
LogP3.47
Rot. Bonds8

About 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

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 (PubChem CID 93171921) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-ethyl-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1-prop-2-enylurea
PubChem CID93171921
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-ethyl-1-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1-prop-2-enylurea
SMILESC=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NCC
InChIInChI=1S/C22H27N3O3S/c1-3-12-24(22(27)23-4-2)15-21(26)25-13-10-20-18(11-14-29-20)19(25)16-28-17-8-6-5-7-9-17/h3,5-9,11,14,19H,1,4,10,12-13,15-16H2,2H3,(H,23,27)/t19-/m1/s1
InChIKeyIBROJTITJYMQGX-LJQANCHMSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-methyl-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylpropanamide
CID 93169026
1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 46012648
2-fluoro-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
CID 46011400
2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
CID 93169037
N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93167834
1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-dipropylurea
CID 46012657
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93170498
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-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylacetamide
CID 93170984
1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-yl-1-prop-2-enylurea
CID 93171485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NCC.
What is the InChIKey of 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?
The InChIKey is IBROJTITJYMQGX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-12-24(22(27)23-4-2)15-21(26)25-13-10-20-18(11-14-29-20)19(25)16-28-17-8-6-5-7-9-17/h3,5-9,11,14,19H,1,4,10,12-13,15-16H2,2H3,(H,23,27)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.54 g/mol, XLogP of 3.47, 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-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1-prop-2-enylurea is sourced from PubChem (CID 93171921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).