[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C16H19N3OS — CID 97152577

IUPAC[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESC[C@H]1CCc2sc(C(=O)N3CCc4[nH]ncc4C3)cc2C1
InChIInChI=1S/C16H19N3OS/c1-10-2-3-14-11(6-10)7-15(21-14)16(20)19-5-4-13-12(9-19)8-17-18-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyXCFAIKACPXLAGS-JTQLQIEISA-N
MW301.41 g/mol
LogP2.79
Rot. Bonds1

About [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 97152577) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID97152577
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESC[C@H]1CCc2sc(C(=O)N3CCc4[nH]ncc4C3)cc2C1
InChIInChI=1S/C16H19N3OS/c1-10-2-3-14-11(6-10)7-15(21-14)16(20)19-5-4-13-12(9-19)8-17-18-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyXCFAIKACPXLAGS-JTQLQIEISA-N
XLogP2.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 97152577) is [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is C[C@H]1CCc2sc(C(=O)N3CCc4[nH]ncc4C3)cc2C1.
What is the InChIKey of [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is XCFAIKACPXLAGS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-2-3-14-11(6-10)7-15(21-14)16(20)19-5-4-13-12(9-19)8-17-18-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 301.41 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 97152577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).