1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one

C26H34N6O2S — CID 167697162

IUPAC1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one
SMILESCc1cc(Nc2nncn2[C@@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC(C)C)c3C2)n(C)n1
InChIInChI=1S/C26H34N6O2S/c1-15(2)5-9-20(33)25-19-12-18(8-10-22(19)35-23(25)13-21(34)17-6-7-17)32-14-27-29-26(32)28-24-11-16(3)30-31(24)4/h11,14-15,17-18H,5-10,12-13H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyCNUHYZZZZGOLDN-GOSISDBHSA-N
MW494.67 g/mol
LogP5.00
Rot. Bonds10

About 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one

1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one (PubChem CID 167697162) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one
PubChem CID167697162
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one
SMILESCc1cc(Nc2nncn2[C@@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC(C)C)c3C2)n(C)n1
InChIInChI=1S/C26H34N6O2S/c1-15(2)5-9-20(33)25-19-12-18(8-10-22(19)35-23(25)13-21(34)17-6-7-17)32-14-27-29-26(32)28-24-11-16(3)30-31(24)4/h11,14-15,17-18H,5-10,12-13H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyCNUHYZZZZGOLDN-GOSISDBHSA-N
XLogP5.00
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one (CID 167697162) is 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one is Cc1cc(Nc2nncn2[C@@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC(C)C)c3C2)n(C)n1.
What is the InChIKey of 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one?
The InChIKey is CNUHYZZZZGOLDN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-15(2)5-9-20(33)25-19-12-18(8-10-22(19)35-23(25)13-21(34)17-6-7-17)32-14-27-29-26(32)28-24-11-16(3)30-31(24)4/h11,14-15,17-18H,5-10,12-13H2,1-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one?
1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one has a molecular weight of 494.67 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one is sourced from PubChem (CID 167697162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).