3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C23H26N4O2S — CID 110089100

IUPAC3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCCn1nc2c(c1C(=O)N1CCC(c3c(C(N)=O)sc4ccccc34)C1)CCCC2
InChIInChI=1S/C23H26N4O2S/c1-2-27-20(15-7-3-5-9-17(15)25-27)23(29)26-12-11-14(13-26)19-16-8-4-6-10-18(16)30-21(19)22(24)28/h4,6,8,10,14H,2-3,5,7,9,11-13H2,1H3,(H2,24,28)
InChIKeyJGMZHVOXCFLCTB-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.73
Rot. Bonds4

About 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110089100) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110089100
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCCn1nc2c(c1C(=O)N1CCC(c3c(C(N)=O)sc4ccccc34)C1)CCCC2
InChIInChI=1S/C23H26N4O2S/c1-2-27-20(15-7-3-5-9-17(15)25-27)23(29)26-12-11-14(13-26)19-16-8-4-6-10-18(16)30-21(19)22(24)28/h4,6,8,10,14H,2-3,5,7,9,11-13H2,1H3,(H2,24,28)
InChIKeyJGMZHVOXCFLCTB-UHFFFAOYSA-N
XLogP3.73
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812466
3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089093
3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 124972537
3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812497
3-[(3S)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812498
[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-phenylmethanone
CID 110251063
N,N-dimethyl-3-[1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251166
N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812767
N,N-dimethyl-3-[(3R)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812768
(4-methylthiadiazol-5-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251160
(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 95812755

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110089100) is 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CCn1nc2c(c1C(=O)N1CCC(c3c(C(N)=O)sc4ccccc34)C1)CCCC2.
What is the InChIKey of 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is JGMZHVOXCFLCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-27-20(15-7-3-5-9-17(15)25-27)23(29)26-12-11-14(13-26)19-16-8-4-6-10-18(16)30-21(19)22(24)28/h4,6,8,10,14H,2-3,5,7,9,11-13H2,1H3,(H2,24,28).
What are the key properties of 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).