3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C24H22N2O3S — CID 95812466

IUPAC3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)oc2c(C)cccc12
InChIInChI=1S/C24H22N2O3S/c1-13-6-5-8-16-14(2)21(29-20(13)16)24(28)26-11-10-15(12-26)19-17-7-3-4-9-18(17)30-22(19)23(25)27/h3-9,15H,10-12H2,1-2H3,(H2,25,27)/t15-/m1/s1
InChIKeyILMBCCFIKROHDG-OAHLLOKOSA-N
MW418.52 g/mol
LogP4.99
Rot. Bonds3

About 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812466) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID95812466
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)oc2c(C)cccc12
InChIInChI=1S/C24H22N2O3S/c1-13-6-5-8-16-14(2)21(29-20(13)16)24(28)26-11-10-15(12-26)19-17-7-3-4-9-18(17)30-22(19)23(25)27/h3-9,15H,10-12H2,1-2H3,(H2,25,27)/t15-/m1/s1
InChIKeyILMBCCFIKROHDG-OAHLLOKOSA-N
XLogP4.99
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,7-dimethyl-1-benzofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563968
3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089093
3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089100
3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
(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
(3,7-dimethyl-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823865
2-[(2S)-4-(3,7-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697653
(3,7-dimethyl-1-benzofuran-2-yl)-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734280
3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 124972537
[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-phenylmethanone
CID 110251063
(3,7-dimethyl-1-benzofuran-2-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]methanone
CID 129327895

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812466) is 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N2CC[C@@H](c3c(C(N)=O)sc4ccccc34)C2)oc2c(C)cccc12.
What is the InChIKey of 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ILMBCCFIKROHDG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-13-6-5-8-16-14(2)21(29-20(13)16)24(28)26-11-10-15(12-26)19-17-7-3-4-9-18(17)30-22(19)23(25)27/h3-9,15H,10-12H2,1-2H3,(H2,25,27)/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).