7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide

C37H26N4O2S2 — CID 160558098

IUPAC7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide
SMILESNc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2.O=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)c1ccco1
InChIInChI=1S/C21H14N2O2S.C16H12N2S/c24-21(18-5-3-7-25-18)23-15-8-14-11-22-12-17(14)16(10-15)20-9-13-4-1-2-6-19(13)26-20;17-12-5-11-8-18-9-14(11)13(7-12)16-6-10-3-1-2-4-15(10)19-16/h1-11H,12H2,(H,23,24);1-8H,9,17H2
InChIKeyQYYKNRICBYWLHE-UHFFFAOYSA-N
MW622.78 g/mol
LogP9.43
Rot. Bonds4

About 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide

7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide (PubChem CID 160558098) has the molecular formula C37H26N4O2S2 and a molecular weight of 622.78 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide
PubChem CID160558098
Molecular FormulaC37H26N4O2S2
Molecular Weight622.78 g/mol
Exact Mass622.15
IUPAC Name7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide
SMILESNc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2.O=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)c1ccco1
InChIInChI=1S/C21H14N2O2S.C16H12N2S/c24-21(18-5-3-7-25-18)23-15-8-14-11-22-12-17(14)16(10-15)20-9-13-4-1-2-6-19(13)26-20;17-12-5-11-8-18-9-14(11)13(7-12)16-6-10-3-1-2-4-15(10)19-16/h1-11H,12H2,(H,23,24);1-8H,9,17H2
InChIKeyQYYKNRICBYWLHE-UHFFFAOYSA-N
XLogP9.43
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide
CID 158546424
(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 162252841
N-[2-[[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 59023823
N-(3-amino-5-fluorophenyl)furan-2-carboxamide
CID 107333848
N-[2-(1-benzothiophen-2-yl)-4-benzyl-1,3-oxazol-5-yl]furan-2-carboxamide
CID 42646156
N-(3-amino-5-phenoxyphenyl)furan-2-carboxamide
CID 3862534
N-[4-[(1-benzothiophene-2-carbonylamino)methyl]phenyl]furan-2-carboxamide
CID 51327730
N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 91680643
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-[5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-3-methyl-2-pyridinyl]furan-2-carboxamide
CID 59024154
N-(2,6-diamino-3-pyridinyl)furan-2-carboxamide
CID 110178922
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide?
The IUPAC name of 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide (CID 160558098) is 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide?
The canonical SMILES for 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide is Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2.O=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)c1ccco1.
What is the InChIKey of 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide?
The InChIKey is QYYKNRICBYWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S.C16H12N2S/c24-21(18-5-3-7-25-18)23-15-8-14-11-22-12-17(14)16(10-15)20-9-13-4-1-2-6-19(13)26-20;17-12-5-11-8-18-9-14(11)13(7-12)16-6-10-3-1-2-4-15(10)19-16/h1-11H,12H2,(H,23,24);1-8H,9,17H2.
What are the key properties of 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide?
7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide has a molecular weight of 622.78 g/mol, XLogP of 9.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-2-yl)-1H-isoindol-5-amine;N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 160558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).