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

C23H25FN2O3S — CID 46039420

IUPACethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O3S/c1-3-29-23(28)17-8-10-25(11-9-17)22(27)20-13-21-19(12-15(2)30-21)26(20)14-16-4-6-18(24)7-5-16/h4-7,12-13,17H,3,8-11,14H2,1-2H3
InChIKeyLGENEAONMUMERD-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.61
Rot. Bonds5

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

ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 46039420) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
PubChem CID46039420
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Nameethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O3S/c1-3-29-23(28)17-8-10-25(11-9-17)22(27)20-13-21-19(12-15(2)30-21)26(20)14-16-4-6-18(24)7-5-16/h4-7,12-13,17H,3,8-11,14H2,1-2H3
InChIKeyLGENEAONMUMERD-UHFFFAOYSA-N
XLogP4.61
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039602
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039856
[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42848694
ethyl 1-[4-(cyclobutylmethyl)-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039792
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46040436
ethyl 1-[4-[(3-fluorophenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 42790857
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (CID 46039420) is ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is LGENEAONMUMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-3-29-23(28)17-8-10-25(11-9-17)22(27)20-13-21-19(12-15(2)30-21)26(20)14-16-4-6-18(24)7-5-16/h4-7,12-13,17H,3,8-11,14H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46039420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).