3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide

C24H23N7O3S — CID 46193378

IUPAC3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide
SMILESCC(=O)c1nnc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(Nc3ccccc3)nn2c1C
InChIInChI=1S/C24H23N7O3S/c1-12-19(13(2)32)28-29-22-18(21(30-31(12)22)26-14-8-4-3-5-9-14)23(34)27-24-17(20(25)33)15-10-6-7-11-16(15)35-24/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,25,33)(H,26,30)(H,27,34)
InChIKeyZDUUHEOGBMOSSA-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.67
Rot. Bonds6

About 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide

3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide (PubChem CID 46193378) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide
PubChem CID46193378
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide
SMILESCC(=O)c1nnc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(Nc3ccccc3)nn2c1C
InChIInChI=1S/C24H23N7O3S/c1-12-19(13(2)32)28-29-22-18(21(30-31(12)22)26-14-8-4-3-5-9-14)23(34)27-24-17(20(25)33)15-10-6-7-11-16(15)35-24/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,25,33)(H,26,30)(H,27,34)
InChIKeyZDUUHEOGBMOSSA-UHFFFAOYSA-N
XLogP3.67
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide?
The IUPAC name of 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide (CID 46193378) is 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide.
What is the SMILES notation for 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide?
The canonical SMILES for 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide is CC(=O)c1nnc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(Nc3ccccc3)nn2c1C.
What is the InChIKey of 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide?
The InChIKey is ZDUUHEOGBMOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-12-19(13(2)32)28-29-22-18(21(30-31(12)22)26-14-8-4-3-5-9-14)23(34)27-24-17(20(25)33)15-10-6-7-11-16(15)35-24/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,25,33)(H,26,30)(H,27,34).
What are the key properties of 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide?
3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-8-carboxamide is sourced from PubChem (CID 46193378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).