acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide

C23H22N4O4S — CID 162330115

IUPACacetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide
SMILESCC(=O)O.O=C1CCC(NC(=O)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)CN1
InChIInChI=1S/C21H18N4O2S.C2H4O2/c26-19-6-5-15(11-22-19)24-21(27)13-7-14-10-23-25-20(14)16(8-13)18-9-12-3-1-2-4-17(12)28-18;1-2(3)4/h1-4,7-10,15H,5-6,11H2,(H,22,26)(H,23,25)(H,24,27);1H3,(H,3,4)
InChIKeyYDUJBPCVPRVAQV-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.54
Rot. Bonds3

About acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide

acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide (PubChem CID 162330115) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Nameacetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide
PubChem CID162330115
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Nameacetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide
SMILESCC(=O)O.O=C1CCC(NC(=O)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)CN1
InChIInChI=1S/C21H18N4O2S.C2H4O2/c26-19-6-5-15(11-22-19)24-21(27)13-7-14-10-23-25-20(14)16(8-13)18-9-12-3-1-2-4-17(12)28-18;1-2(3)4/h1-4,7-10,15H,5-6,11H2,(H,22,26)(H,23,25)(H,24,27);1H3,(H,3,4)
InChIKeyYDUJBPCVPRVAQV-UHFFFAOYSA-N
XLogP3.54
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide?
The IUPAC name of acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide (CID 162330115) is acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide is CC(=O)O.O=C1CCC(NC(=O)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)CN1.
What is the InChIKey of acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide?
The InChIKey is YDUJBPCVPRVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S.C2H4O2/c26-19-6-5-15(11-22-19)24-21(27)13-7-14-10-23-25-20(14)16(8-13)18-9-12-3-1-2-4-17(12)28-18;1-2(3)4/h1-4,7-10,15H,5-6,11H2,(H,22,26)(H,23,25)(H,24,27);1H3,(H,3,4).
What are the key properties of acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide?
acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-(1-benzothiophen-2-yl)-N-(6-oxopiperidin-3-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 162330115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).