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

C24H26N2O3S — CID 33167726

IUPACethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1C
InChIInChI=1S/C24H26N2O3S/c1-4-29-24(28)20-14-16(2)26(17(20)3)15-22(27)25-12-10-21-19(11-13-30-21)23(25)18-8-6-5-7-9-18/h5-9,11,13-14,23H,4,10,12,15H2,1-3H3/t23-/m1/s1
InChIKeyVYBAMXLWKSCOHZ-HSZRJFAPSA-N
MW422.55 g/mol
LogP4.52
Rot. Bonds5

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

ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate (PubChem CID 33167726) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate
PubChem CID33167726
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Nameethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1C
InChIInChI=1S/C24H26N2O3S/c1-4-29-24(28)20-14-16(2)26(17(20)3)15-22(27)25-12-10-21-19(11-13-30-21)23(25)18-8-6-5-7-9-18/h5-9,11,13-14,23H,4,10,12,15H2,1-3H3/t23-/m1/s1
InChIKeyVYBAMXLWKSCOHZ-HSZRJFAPSA-N
XLogP4.52
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 120776503
2-(3-ethoxypropylamino)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 42773661
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
CID 87516306
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
2-(2-methoxyethylamino)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7495269
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
1-ethyl-3-[3-oxo-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]benzimidazol-2-one
CID 33169449
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
N,N-dibenzyl-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 67357373
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate (CID 33167726) is ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate?
The InChIKey is VYBAMXLWKSCOHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-4-29-24(28)20-14-16(2)26(17(20)3)15-22(27)25-12-10-21-19(11-13-30-21)23(25)18-8-6-5-7-9-18/h5-9,11,13-14,23H,4,10,12,15H2,1-3H3/t23-/m1/s1.
What are the key properties of ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 33167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).