(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide

C20H15FN4O2S — CID 58582242

IUPAC(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2F)N1
InChIInChI=1S/C20H15FN4O2S/c21-18-12(23-20(27)13-7-8-16(26)22-13)6-5-11-17(18)19(25-24-11)15-9-10-3-1-2-4-14(10)28-15/h1-6,9,13H,7-8H2,(H,22,26)(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyJGDBJOGRBRYXBU-ZDUSSCGKSA-N
MW394.43 g/mol
LogP3.80
Rot. Bonds3

About (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 58582242) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID58582242
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2F)N1
InChIInChI=1S/C20H15FN4O2S/c21-18-12(23-20(27)13-7-8-16(26)22-13)6-5-11-17(18)19(25-24-11)15-9-10-3-1-2-4-14(10)28-15/h1-6,9,13H,7-8H2,(H,22,26)(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyJGDBJOGRBRYXBU-ZDUSSCGKSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide (CID 58582242) is (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2F)N1.
What is the InChIKey of (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JGDBJOGRBRYXBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c21-18-12(23-20(27)13-7-8-16(26)22-13)6-5-11-17(18)19(25-24-11)15-9-10-3-1-2-4-14(10)28-15/h1-6,9,13H,7-8H2,(H,22,26)(H,23,27)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 58582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).