N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H23N5OS — CID 118138979

IUPACN-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H23N5OS/c30-24(21-11-15-4-1-2-7-20(15)31-21)28-19-6-3-5-14-10-16(8-9-17(14)19)22-18-12-27-29-23(18)26-13-25-22/h8-13,19H,1-7H2,(H,28,30)(H,25,26,27,29)/t19-/m0/s1
InChIKeyNQSJHHHOXJAERD-IBGZPJMESA-N
MW429.55 g/mol
LogP4.77
Rot. Bonds3

About N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118138979) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118138979
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H23N5OS/c30-24(21-11-15-4-1-2-7-20(15)31-21)28-19-6-3-5-14-10-16(8-9-17(14)19)22-18-12-27-29-23(18)26-13-25-22/h8-13,19H,1-7H2,(H,28,30)(H,25,26,27,29)/t19-/m0/s1
InChIKeyNQSJHHHOXJAERD-IBGZPJMESA-N
XLogP4.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118138979) is N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NQSJHHHOXJAERD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N5OS/c30-24(21-11-15-4-1-2-7-20(15)31-21)28-19-6-3-5-14-10-16(8-9-17(14)19)22-18-12-27-29-23(18)26-13-25-22/h8-13,19H,1-7H2,(H,28,30)(H,25,26,27,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118138979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).