4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile

C23H17F2N3OS — CID 139814005

IUPAC4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Sc2ccc(C)cc2)cc1
InChIInChI=1S/C23H17F2N3OS/c1-3-29-16-8-6-15(7-9-16)28-22-20(24)18(12-26)19(13-27)21(25)23(22)30-17-10-4-14(2)5-11-17/h4-11,28H,3H2,1-2H3
InChIKeyPTWQCFNNKFCQRG-UHFFFAOYSA-N
MW421.47 g/mol
LogP6.31
Rot. Bonds6

About 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile

4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139814005) has the molecular formula C23H17F2N3OS and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID139814005
Molecular FormulaC23H17F2N3OS
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Sc2ccc(C)cc2)cc1
InChIInChI=1S/C23H17F2N3OS/c1-3-29-16-8-6-15(7-9-16)28-22-20(24)18(12-26)19(13-27)21(25)23(22)30-17-10-4-14(2)5-11-17/h4-11,28H,3H2,1-2H3
InChIKeyPTWQCFNNKFCQRG-UHFFFAOYSA-N
XLogP6.31
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
CID 139814116
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814099
4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
CID 139772534
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 139814005) is 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile is CCOc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Sc2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is PTWQCFNNKFCQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3OS/c1-3-29-16-8-6-15(7-9-16)28-22-20(24)18(12-26)19(13-27)21(25)23(22)30-17-10-4-14(2)5-11-17/h4-11,28H,3H2,1-2H3.
What are the key properties of 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 421.47 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).