2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid

C46H32F3N3O4S3 — CID 123360885

IUPAC2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(C2=CCC(OC)C=C2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)cc5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C46H32F3N3O4S3/c1-55-36-16-12-34(13-17-36)52(35-14-18-37(56-2)19-15-35)33-10-7-27(8-11-33)39-21-22-41(57-39)43-30(23-31(26-50)45(53)54)24-42(58-43)28-3-5-29(6-4-28)44-51-38-25-32(46(47,48)49)9-20-40(38)59-44/h3-18,20-25,37H,19H2,1-2H3,(H,53,54)
InChIKeyQNKKORRJLZTZSM-UHFFFAOYSA-N
MW843.97 g/mol
LogP13.10
Rot. Bonds11

About 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 123360885) has the molecular formula C46H32F3N3O4S3 and a molecular weight of 843.97 g/mol. Its IUPAC name is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID123360885
Molecular FormulaC46H32F3N3O4S3
Molecular Weight843.97 g/mol
Exact Mass843.15
IUPAC Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(C2=CCC(OC)C=C2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)cc5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C46H32F3N3O4S3/c1-55-36-16-12-34(13-17-36)52(35-14-18-37(56-2)19-15-35)33-10-7-27(8-11-33)39-21-22-41(57-39)43-30(23-31(26-50)45(53)54)24-42(58-43)28-3-5-29(6-4-28)44-51-38-25-32(46(47,48)49)9-20-40(38)59-44/h3-18,20-25,37H,19H2,1-2H3,(H,53,54)
InChIKeyQNKKORRJLZTZSM-UHFFFAOYSA-N
XLogP13.10
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.97
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
CID 123382793
2-[2-[3-(1-cyclopropyloctyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thieno[3,2-b]thiophen-6-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 123783272
(E)-2-cyano-3-[3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 101524658
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
3-(4-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)phenyl)-2-cyanoacrylic acid
CID 129822798
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697175
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697262
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697263
(Z)-2-cyano-3-[5-[5-[1-(4-methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89670065
(E)-2-cyano-3-[5-[5-[5-[1-(4-methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89670069
(E)-3-[3-[(E)-2-[5-[4-[4-[5-[(E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-methylisoindol-1-yl]ethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-2-methylisoindol-1-yl]-2-cyanoprop-2-enoic acid
CID 90349837

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid (CID 123360885) is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid is COc1ccc(N(C2=CCC(OC)C=C2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6nc7cc(C(F)(F)F)ccc7s6)cc5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QNKKORRJLZTZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F3N3O4S3/c1-55-36-16-12-34(13-17-36)52(35-14-18-37(56-2)19-15-35)33-10-7-27(8-11-33)39-21-22-41(57-39)43-30(23-31(26-50)45(53)54)24-42(58-43)28-3-5-29(6-4-28)44-51-38-25-32(46(47,48)49)9-20-40(38)59-44/h3-18,20-25,37H,19H2,1-2H3,(H,53,54).
What are the key properties of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid?
2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 843.97 g/mol, XLogP of 13.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 123360885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).