3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

C25H21N3O3S — CID 58582144

IUPAC3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C25H21N3O3S/c1-31-24-17(25(30)26-19(14-29)15-7-3-2-4-8-15)11-12-18-22(24)23(28-27-18)21-13-16-9-5-6-10-20(16)32-21/h2-13,19,29H,14H2,1H3,(H,26,30)(H,27,28)/t19-/m1/s1
InChIKeyCAHOOWLEJFJAFF-LJQANCHMSA-N
MW443.53 g/mol
LogP4.92
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 58582144) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID58582144
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C25H21N3O3S/c1-31-24-17(25(30)26-19(14-29)15-7-3-2-4-8-15)11-12-18-22(24)23(28-27-18)21-13-16-9-5-6-10-20(16)32-21/h2-13,19,29H,14H2,1H3,(H,26,30)(H,27,28)/t19-/m1/s1
InChIKeyCAHOOWLEJFJAFF-LJQANCHMSA-N
XLogP4.92
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (CID 58582144) is 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is CAHOOWLEJFJAFF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-24-17(25(30)26-19(14-29)15-7-3-2-4-8-15)11-12-18-22(24)23(28-27-18)21-13-16-9-5-6-10-20(16)32-21/h2-13,19,29H,14H2,1H3,(H,26,30)(H,27,28)/t19-/m1/s1.
What are the key properties of 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 58582144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).