ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

C23H26N2O3S — CID 46038973

IUPACethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)18-7-10-24(11-8-18)22(26)20-14-21-19(9-12-29-21)25(20)15-17-6-4-5-16(2)13-17/h4-6,9,12-14,18H,3,7-8,10-11,15H2,1-2H3
InChIKeyDQRWBCNELBSVLV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.47
Rot. Bonds5

About ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 46038973) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
PubChem CID46038973
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2cccc(C)c2)CC1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)18-7-10-24(11-8-18)22(26)20-14-21-19(9-12-29-21)25(20)15-17-6-4-5-16(2)13-17/h4-6,9,12-14,18H,3,7-8,10-11,15H2,1-2H3
InChIKeyDQRWBCNELBSVLV-UHFFFAOYSA-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

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Related Compounds

ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
ethyl 1-[2-methyl-4-[(3-methylphenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 7218843
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038957
ethyl 1-[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039602
ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46040436
ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324513
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 5308985
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286
ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327703
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]furo[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 42790857

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (CID 46038973) is ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is DQRWBCNELBSVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-28-23(27)18-7-10-24(11-8-18)22(26)20-14-21-19(9-12-29-21)25(20)15-17-6-4-5-16(2)13-17/h4-6,9,12-14,18H,3,7-8,10-11,15H2,1-2H3.
What are the key properties of ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-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 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46038973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).