1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

C22H29N3O3S — CID 5215768

IUPAC1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
SMILESCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H29N3O3S/c1-23(2)22(27)24(12-7-14-28-3)16-20(26)25-13-10-19-18(11-15-29-19)21(25)17-8-5-4-6-9-17/h4-6,8-9,11,15,21H,7,10,12-14,16H2,1-3H3
InChIKeyPEKDPHDFUPKILK-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.24
Rot. Bonds7

About 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (PubChem CID 5215768) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
PubChem CID5215768
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
SMILESCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C22H29N3O3S/c1-23(2)22(27)24(12-7-14-28-3)16-20(26)25-13-10-19-18(11-15-29-19)21(25)17-8-5-4-6-9-17/h4-6,8-9,11,15,21H,7,10,12-14,16H2,1-3H3
InChIKeyPEKDPHDFUPKILK-UHFFFAOYSA-N
XLogP3.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3,3-dimethyl-1-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 7301458
N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]cyclopropanecarboxamide
CID 4040652
N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]nonanamide
CID 4561624
1-(2-methoxyethyl)-3,3-dimethyl-1-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 7337626
2-methoxy-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3963088
N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3421553
1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 7215314
N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pentanamide
CID 3665663
2-chloro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 7396506
N-(3-ethoxypropyl)-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]butanamide
CID 7412345
N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]butanamide
CID 3463174
N-butyl-2-methoxy-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 7288938

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (CID 5215768) is 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is COCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)N(C)C.
What is the InChIKey of 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The InChIKey is PEKDPHDFUPKILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-23(2)22(27)24(12-7-14-28-3)16-20(26)25-13-10-19-18(11-15-29-19)21(25)17-8-5-4-6-9-17/h4-6,8-9,11,15,21H,7,10,12-14,16H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea has a molecular weight of 415.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3,3-dimethyl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is sourced from PubChem (CID 5215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).