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

C21H23N3O3S — CID 46563948

IUPACethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3sccc3C2c2ccccc2)NC(=O)NC1
InChIInChI=1S/C21H23N3O3S/c1-2-27-20(25)16-12-22-21(26)23-17(16)13-24-10-8-18-15(9-11-28-18)19(24)14-6-4-3-5-7-14/h3-7,9,11,19H,2,8,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyPNVXDPMVCBRBCQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.83
Rot. Bonds5

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

ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46563948) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46563948
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3sccc3C2c2ccccc2)NC(=O)NC1
InChIInChI=1S/C21H23N3O3S/c1-2-27-20(25)16-12-22-21(26)23-17(16)13-24-10-8-18-15(9-11-28-18)19(24)14-6-4-3-5-7-14/h3-7,9,11,19H,2,8,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyPNVXDPMVCBRBCQ-UHFFFAOYSA-N
XLogP2.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 32746684
ethyl 2-oxo-6-[[(2R)-2-phenylmorpholin-4-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36734020
ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71891914
ethyl 2-oxo-6-[[(2R)-2-(phenylcarbamoyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34221418
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
ethyl 2-oxo-6-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30014508
methyl 2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]furan-3-carboxylate
CID 18151850
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 129446790
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
N-benzyl-N-methyl-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 55432262
ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46563948) is ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCc3sccc3C2c2ccccc2)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PNVXDPMVCBRBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-27-20(25)16-12-22-21(26)23-17(16)13-24-10-8-18-15(9-11-28-18)19(24)14-6-4-3-5-7-14/h3-7,9,11,19H,2,8,10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46563948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).