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

C23H31N3O3S — CID 7301458

IUPAC1-(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
SMILESCCOCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C23H31N3O3S/c1-4-29-15-8-13-25(23(28)24(2)3)17-21(27)26-14-11-20-19(12-16-30-20)22(26)18-9-6-5-7-10-18/h5-7,9-10,12,16,22H,4,8,11,13-15,17H2,1-3H3/t22-/m0/s1
InChIKeyJMWXVMLKCQIBNZ-QFIPXVFZSA-N
MW429.59 g/mol
LogP3.63
Rot. Bonds8

About 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

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 (PubChem CID 7301458) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID7301458
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(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
SMILESCCOCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C23H31N3O3S/c1-4-29-15-8-13-25(23(28)24(2)3)17-21(27)26-14-11-20-19(12-16-30-20)22(26)18-9-6-5-7-10-18/h5-7,9-10,12,16,22H,4,8,11,13-15,17H2,1-3H3/t22-/m0/s1
InChIKeyJMWXVMLKCQIBNZ-QFIPXVFZSA-N
XLogP3.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.63
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-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
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-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]cyclobutanecarboxamide
CID 3457866
N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]nonanamide
CID 3909966
N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenylsulfanylacetamide
CID 42773724
N-(3-ethoxypropyl)-2-methyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 4258778
N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiophene-2-carboxamide
CID 3606384
2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 42773723
N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 3489334
N-(3-ethoxypropyl)-N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 7361399
N-(3-ethoxypropyl)-3-methoxy-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 3420426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is JMWXVMLKCQIBNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-29-15-8-13-25(23(28)24(2)3)17-21(27)26-14-11-20-19(12-16-30-20)22(26)18-9-6-5-7-10-18/h5-7,9-10,12,16,22H,4,8,11,13-15,17H2,1-3H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7301458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).