2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole

C18H14N3O3S2- — CID 123402587

IUPAC2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)[O-])c4)s3)ccc2C1=O
InChIInChI=1S/C18H15N3O3S2/c1-21-10-13-6-11(2-3-15(13)18(21)22)16-4-5-17(25-16)12-7-14(9-19-8-12)20-26(23)24/h2-9,20H,10H2,1H3,(H,23,24)/p-1
InChIKeyDLOHRPFUOKNTFC-UHFFFAOYSA-M
MW384.46 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole

2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole (PubChem CID 123402587) has the molecular formula C18H14N3O3S2- and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole.

Molecular Properties

Compound Name2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole
PubChem CID123402587
Molecular FormulaC18H14N3O3S2-
Molecular Weight384.46 g/mol
Exact Mass384.05
IUPAC Name2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)[O-])c4)s3)ccc2C1=O
InChIInChI=1S/C18H15N3O3S2/c1-21-10-13-6-11(2-3-15(13)18(21)22)16-4-5-17(25-16)12-7-14(9-19-8-12)20-26(23)24/h2-9,20H,10H2,1H3,(H,23,24)/p-1
InChIKeyDLOHRPFUOKNTFC-UHFFFAOYSA-M
XLogP3.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 144576220
3-chloro-2-fluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 73294931
4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide
CID 73296562
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 146687809
5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 148774360
sodium (2,4-difluorophenyl)sulfonyl-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]azanide
CID 73211786
N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]methanesulfonamide
CID 90042326
N-[2-fluoro-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]pyridine-2-sulfonamide
CID 73297197
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
CID 90041936
5-[6-(5-amino-3-pyridinyl)-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 90042635

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole?
The IUPAC name of 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole (CID 123402587) is 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole.
What is the SMILES notation for 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole?
The canonical SMILES for 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole is CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)[O-])c4)s3)ccc2C1=O.
What is the InChIKey of 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole?
The InChIKey is DLOHRPFUOKNTFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O3S2/c1-21-10-13-6-11(2-3-15(13)18(21)22)16-4-5-17(25-16)12-7-14(9-19-8-12)20-26(23)24/h2-9,20H,10H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole?
2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole has a molecular weight of 384.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole is sourced from PubChem (CID 123402587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).