3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea

C26H29N3O3S — CID 3347520

IUPAC3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea
SMILESCOc1ccccc1NC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)C
InChIInChI=1S/C26H29N3O3S/c1-18(2)29(26(31)27-21-11-7-8-12-22(21)32-3)17-24(30)28-15-13-23-20(14-16-33-23)25(28)19-9-5-4-6-10-19/h4-12,14,16,18,25H,13,15,17H2,1-3H3,(H,27,31)
InChIKeyHYPIMWAQRNWSSU-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.17
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea

3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea (PubChem CID 3347520) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea
PubChem CID3347520
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea
SMILESCOc1ccccc1NC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)C
InChIInChI=1S/C26H29N3O3S/c1-18(2)29(26(31)27-21-11-7-8-12-22(21)32-3)17-24(30)28-15-13-23-20(14-16-33-23)25(28)19-9-5-4-6-10-19/h4-12,14,16,18,25H,13,15,17H2,1-3H3,(H,27,31)
InChIKeyHYPIMWAQRNWSSU-UHFFFAOYSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-prop-2-enylurea
CID 3910456
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 3598410
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 5157507
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4688316
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7289270
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 4533020
N-[(2R)-butan-2-yl]-2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7283286
N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide
CID 5023565
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 5025969
3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 3578760
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
2-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42776199

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea (CID 3347520) is 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea is COc1ccccc1NC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)C.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea?
The InChIKey is HYPIMWAQRNWSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-18(2)29(26(31)27-21-11-7-8-12-22(21)32-3)17-24(30)28-15-13-23-20(14-16-33-23)25(28)19-9-5-4-6-10-19/h4-12,14,16,18,25H,13,15,17H2,1-3H3,(H,27,31).
What are the key properties of 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea?
3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea has a molecular weight of 463.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 3347520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).