ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate

C23H26N2O3S — CID 93327512

IUPACethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)18-10-7-11-24(15-18)22(26)20-13-21-19(12-16(2)29-21)25(20)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,3,7,10-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyCBCPNFFLPWRPLZ-GOSISDBHSA-N
MW410.54 g/mol
LogP4.47
Rot. Bonds5

About ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 93327512) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
PubChem CID93327512
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)18-10-7-11-24(15-18)22(26)20-13-21-19(12-16(2)29-21)25(20)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,3,7,10-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyCBCPNFFLPWRPLZ-GOSISDBHSA-N
XLogP4.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(cyclobutylmethyl)-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039792
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 92987285
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038957
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039420
ethyl 1-[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039602
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286
ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324513
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038889
[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327703

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate (CID 93327512) is ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is CBCPNFFLPWRPLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-28-23(27)18-10-7-11-24(15-18)22(26)20-13-21-19(12-16(2)29-21)25(20)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,3,7,10-11,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 93327512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).