3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide

C22H20N6OS — CID 166485026

IUPAC3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)CSC3)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIInChI=1S/C22H20N6OS/c1-12-18(16-4-3-5-17-19(16)24-11-28(17)2)27-20(21(23)29)22(25-12)26-15-7-6-13-9-30-10-14(13)8-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,25,26)
InChIKeyILJAHUBYJWTSEY-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.93
Rot. Bonds4

About 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide

3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide (PubChem CID 166485026) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
PubChem CID166485026
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)CSC3)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIInChI=1S/C22H20N6OS/c1-12-18(16-4-3-5-17-19(16)24-11-28(17)2)27-20(21(23)29)22(25-12)26-15-7-6-13-9-30-10-14(13)8-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,25,26)
InChIKeyILJAHUBYJWTSEY-UHFFFAOYSA-N
XLogP3.93
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-methylbenzimidazol-4-yl)-5-methylsulfanyl-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 166485023
3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
CID 171063513
5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(2-methyl-4-pyridinyl)amino]pyrazine-2-carboxamide
CID 166484714
methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
CID 171063492
methyl 5-methyl-6-(1-methylbenzimidazol-4-yl)-3-(morpholin-2-ylamino)pyrazine-2-carboxylate
CID 175533860
5-cyclopropyl-3-[4-(2-hydroxypropan-2-yl)anilino]-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
CID 166484994
5-(1H-benzimidazol-4-yl)-6-methyl-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 175847932
methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063476
6-(7-chloro-1-methylbenzimidazol-4-yl)-5-(methylamino)-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 166484712
[5-[[3-carbamoyl-6-methoxy-5-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazin-2-yl]amino]-2-(methylamino)phenyl]methanesulfinate
CID 166484858
methyl 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(2-methyl-4-pyridinyl)amino]pyrazine-2-carboxylate
CID 166484906
5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 166484915

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide (CID 166485026) is 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide is Cc1nc(Nc2ccc3c(c2)CSC3)c(C(N)=O)nc1-c1cccc2c1ncn2C.
What is the InChIKey of 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is ILJAHUBYJWTSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-12-18(16-4-3-5-17-19(16)24-11-28(17)2)27-20(21(23)29)22(25-12)26-15-7-6-13-9-30-10-14(13)8-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,25,26).
What are the key properties of 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?
3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).