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

C21H18N4O3S — CID 58582222

IUPAC(2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1c(NC(=O)[C@@H]2CCC(=O)N2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C21H18N4O3S/c1-28-20-13(23-21(27)14-8-9-17(26)22-14)7-6-12-18(20)19(25-24-12)16-10-11-4-2-3-5-15(11)29-16/h2-7,10,14H,8-9H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyIOCWBXXQPSCWHO-AWEZNQCLSA-N
MW406.47 g/mol
LogP3.67
Rot. Bonds4

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

(2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 58582222) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID58582222
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1c(NC(=O)[C@@H]2CCC(=O)N2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C21H18N4O3S/c1-28-20-13(23-21(27)14-8-9-17(26)22-14)7-6-12-18(20)19(25-24-12)16-10-11-4-2-3-5-15(11)29-16/h2-7,10,14H,8-9H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyIOCWBXXQPSCWHO-AWEZNQCLSA-N
XLogP3.67
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide (CID 58582222) is (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide is COc1c(NC(=O)[C@@H]2CCC(=O)N2)ccc2[nH]nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IOCWBXXQPSCWHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-20-13(23-21(27)14-8-9-17(26)22-14)7-6-12-18(20)19(25-24-12)16-10-11-4-2-3-5-15(11)29-16/h2-7,10,14H,8-9H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 58582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).