1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine

C28H21NO3S2 — CID 156696974

IUPAC1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2c3c(oc4ccccc34)C(c3ccccc3)=CC2c2ccsc2)cc1
InChIInChI=1S/C28H21NO3S2/c1-19-11-13-22(14-12-19)34(30,31)29-25(21-15-16-33-18-21)17-24(20-7-3-2-4-8-20)28-27(29)23-9-5-6-10-26(23)32-28/h2-18,25H,1H3
InChIKeyYCKRAEOEGQXEEU-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.18
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine

1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine (PubChem CID 156696974) has the molecular formula C28H21NO3S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine
PubChem CID156696974
Molecular FormulaC28H21NO3S2
Molecular Weight483.61 g/mol
Exact Mass483.10
IUPAC Name1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2c3c(oc4ccccc34)C(c3ccccc3)=CC2c2ccsc2)cc1
InChIInChI=1S/C28H21NO3S2/c1-19-11-13-22(14-12-19)34(30,31)29-25(21-15-16-33-18-21)17-24(20-7-3-2-4-8-20)28-27(29)23-9-5-6-10-26(23)32-28/h2-18,25H,1H3
InChIKeyYCKRAEOEGQXEEU-UHFFFAOYSA-N
XLogP7.18
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
CID 132537509
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-4,6-diphenyl-4H-pyrimidine
CID 102126195
(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444040
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
CID 155934670
N-[5-benzyl-3-(4-methylphenyl)sulfonyl-4-oxo-2-thiophen-3-yl-1,3-oxazolidin-5-yl]benzamide
CID 102112995
(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
CID 164676083
5-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrobenzo[g]indole
CID 134946152
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 139048948

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine (CID 156696974) is 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine is Cc1ccc(S(=O)(=O)N2c3c(oc4ccccc34)C(c3ccccc3)=CC2c2ccsc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine?
The InChIKey is YCKRAEOEGQXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S2/c1-19-11-13-22(14-12-19)34(30,31)29-25(21-15-16-33-18-21)17-24(20-7-3-2-4-8-20)28-27(29)23-9-5-6-10-26(23)32-28/h2-18,25H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine has a molecular weight of 483.61 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 156696974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).