[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone

C26H30N4OS — CID 176811798

IUPAC[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CC3C=NN(C)C3C2)cc2sc(C(C)C)cc12
InChIInChI=1S/C26H30N4OS/c1-6-22-19(8-7-16(4)28-22)20-9-17(10-25-21(20)11-24(32-25)15(2)3)26(31)30-13-18-12-27-29(5)23(18)14-30/h7-12,15,18,23H,6,13-14H2,1-5H3
InChIKeyHTKHMVOJYQWUIF-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.33
Rot. Bonds4

About [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone

[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone (PubChem CID 176811798) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone
PubChem CID176811798
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CC3C=NN(C)C3C2)cc2sc(C(C)C)cc12
InChIInChI=1S/C26H30N4OS/c1-6-22-19(8-7-16(4)28-22)20-9-17(10-25-21(20)11-24(32-25)15(2)3)26(31)30-13-18-12-27-29(5)23(18)14-30/h7-12,15,18,23H,6,13-14H2,1-5H3
InChIKeyHTKHMVOJYQWUIF-UHFFFAOYSA-N
XLogP5.33
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 176811647
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811829
[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 176811547
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 29056923
(2,3-diethylquinoxalin-6-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 40653046
2-propan-2-yl-1-benzothiophene-5-carboxylic acid
CID 84685866
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 72904462
methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate
CID 176811448
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-propan-2-yl-1H-indol-5-yl)methanone
CID 158751762
[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-propan-2-ylindol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 176811517
1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230064

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The IUPAC name of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone (CID 176811798) is [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The canonical SMILES for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone is CCc1nc(C)ccc1-c1cc(C(=O)N2CC3C=NN(C)C3C2)cc2sc(C(C)C)cc12.
What is the InChIKey of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The InChIKey is HTKHMVOJYQWUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-6-22-19(8-7-16(4)28-22)20-9-17(10-25-21(20)11-24(32-25)15(2)3)26(31)30-13-18-12-27-29(5)23(18)14-30/h7-12,15,18,23H,6,13-14H2,1-5H3.
What are the key properties of [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
[4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone has a molecular weight of 446.62 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-6-methyl-3-pyridinyl)-2-propan-2-yl-1-benzothiophen-6-yl]-(1-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 176811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).