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

C23H24F2N2O3S — CID 93324567

IUPACethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C23H24F2N2O3S/c1-3-30-23(29)16-5-4-8-26(12-16)22(28)20-11-21-19(9-14(2)31-21)27(20)13-15-6-7-17(24)10-18(15)25/h6-7,9-11,16H,3-5,8,12-13H2,1-2H3/t16-/m1/s1
InChIKeyLBOAWSNHARPTFD-MRXNPFEDSA-N
MW446.52 g/mol
LogP4.75
Rot. Bonds5

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

ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93324567) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
PubChem CID93324567
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC Nameethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C23H24F2N2O3S/c1-3-30-23(29)16-5-4-8-26(12-16)22(28)20-11-21-19(9-14(2)31-21)27(20)13-15-6-7-17(24)10-18(15)25/h6-7,9-11,16H,3-5,8,12-13H2,1-2H3/t16-/m1/s1
InChIKeyLBOAWSNHARPTFD-MRXNPFEDSA-N
XLogP4.75
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327648
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl 1-[4-(cyclobutylmethyl)-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039792
ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038889
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 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 92987285
ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039297

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 93324567) is ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2Cc2ccc(F)cc2F)C1.
What is the InChIKey of ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is LBOAWSNHARPTFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c1-3-30-23(29)16-5-4-8-26(12-16)22(28)20-11-21-19(9-14(2)31-21)27(20)13-15-6-7-17(24)10-18(15)25/h6-7,9-11,16H,3-5,8,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.75, 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-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93324567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).