(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C53H66N2O4S3 — CID 177471061

IUPAC(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(/C=C(/C#N)C(=O)O)cc3C4(CCCCCC)CCCCCC)s2)cc1
InChIInChI=1S/C53H66N2O4S3/c1-5-9-13-17-31-53(32-18-14-10-6-2)45-36-44(35-39(38-54)52(56)57)60-50(45)51-46(53)37-48(62-51)47-29-30-49(61-47)55(40-21-25-42(26-22-40)58-33-19-15-11-7-3)41-23-27-43(28-24-41)59-34-20-16-12-8-4/h21-30,35-37H,5-20,31-34H2,1-4H3,(H,56,57)/b39-35-
InChIKeySSQSNKCPOHASKN-ICKFRXAFSA-N
MW891.32 g/mol
LogP17.12
Rot. Bonds28

About (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 177471061) has the molecular formula C53H66N2O4S3 and a molecular weight of 891.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID177471061
Molecular FormulaC53H66N2O4S3
Molecular Weight891.32 g/mol
Exact Mass890.42
IUPAC Name(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(/C=C(/C#N)C(=O)O)cc3C4(CCCCCC)CCCCCC)s2)cc1
InChIInChI=1S/C53H66N2O4S3/c1-5-9-13-17-31-53(32-18-14-10-6-2)45-36-44(35-39(38-54)52(56)57)60-50(45)51-46(53)37-48(62-51)47-29-30-49(61-47)55(40-21-25-42(26-22-40)58-33-19-15-11-7-3)41-23-27-43(28-24-41)59-34-20-16-12-8-4/h21-30,35-37H,5-20,31-34H2,1-4H3,(H,56,57)/b39-35-
InChIKeySSQSNKCPOHASKN-ICKFRXAFSA-N
XLogP17.12
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.32
LogP ≤ 517.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177499590
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid
CID 177399151
2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123193452
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 142735240

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 177471061) is (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(/C=C(/C#N)C(=O)O)cc3C4(CCCCCC)CCCCCC)s2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is SSQSNKCPOHASKN-ICKFRXAFSA-N. The full InChI is InChI=1S/C53H66N2O4S3/c1-5-9-13-17-31-53(32-18-14-10-6-2)45-36-44(35-39(38-54)52(56)57)60-50(45)51-46(53)37-48(62-51)47-29-30-49(61-47)55(40-21-25-42(26-22-40)58-33-19-15-11-7-3)41-23-27-43(28-24-41)59-34-20-16-12-8-4/h21-30,35-37H,5-20,31-34H2,1-4H3,(H,56,57)/b39-35-.
What are the key properties of (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 891.32 g/mol, XLogP of 17.12, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 177471061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).