2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate

C22H24N2O3S — CID 56528514

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc2ccccc2s1
InChIInChI=1S/C22H24N2O3S/c1-23-12-6-9-18(23)21(25)24-13-5-4-8-17(24)11-14-27-22(26)20-15-16-7-2-3-10-19(16)28-20/h2-3,6-7,9-10,12,15,17H,4-5,8,11,13-14H2,1H3
InChIKeySKJPSRAESBZXOF-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.48
Rot. Bonds5

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate (PubChem CID 56528514) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
PubChem CID56528514
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc2ccccc2s1
InChIInChI=1S/C22H24N2O3S/c1-23-12-6-9-18(23)21(25)24-13-5-4-8-17(24)11-14-27-22(26)20-15-16-7-2-3-10-19(16)28-20/h2-3,6-7,9-10,12,15,17H,4-5,8,11,13-14H2,1H3
InChIKeySKJPSRAESBZXOF-UHFFFAOYSA-N
XLogP4.48
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
1-benzothiophen-2-yl-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 142269608
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56528586
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
CID 56528601
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate
CID 56528510
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528561
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 56528580
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate (CID 56528514) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc2ccccc2s1.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate?
The InChIKey is SKJPSRAESBZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-23-12-6-9-18(23)21(25)24-13-5-4-8-17(24)11-14-27-22(26)20-15-16-7-2-3-10-19(16)28-20/h2-3,6-7,9-10,12,15,17H,4-5,8,11,13-14H2,1H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56528514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).