(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C33H30Cl2I2N2O2S — CID 126092111

IUPAC(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C33H30Cl2I2N2O2S/c1-33(2,3)21-10-12-24-28(15-21)42-32(29(24)31(40)39-23-7-5-4-6-8-23)38-17-19-13-26(36)30(27(37)14-19)41-18-20-9-11-22(34)16-25(20)35/h4-9,11,13-14,16-17,21H,10,12,15,18H2,1-3H3,(H,39,40)/t21-/m1/s1
InChIKeyZYGNNQZHYOEIDU-OAQYLSRUSA-N
MW843.40 g/mol
LogP11.00
Rot. Bonds7

About (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126092111) has the molecular formula C33H30Cl2I2N2O2S and a molecular weight of 843.40 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126092111
Molecular FormulaC33H30Cl2I2N2O2S
Molecular Weight843.40 g/mol
Exact Mass841.95
IUPAC Name(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C33H30Cl2I2N2O2S/c1-33(2,3)21-10-12-24-28(15-21)42-32(29(24)31(40)39-23-7-5-4-6-8-23)38-17-19-13-26(36)30(27(37)14-19)41-18-20-9-11-22(34)16-25(20)35/h4-9,11,13-14,16-17,21H,10,12,15,18H2,1-3H3,(H,39,40)/t21-/m1/s1
InChIKeyZYGNNQZHYOEIDU-OAQYLSRUSA-N
XLogP11.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.40
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095966
(6R)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095967
(6S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089025
(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085612
(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875052
(6R)-6-tert-butyl-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083628
(6S)-6-tert-butyl-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083624
(6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084497
(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089301
(6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087672
(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087361
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126086632

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126092111) is (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZYGNNQZHYOEIDU-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H30Cl2I2N2O2S/c1-33(2,3)21-10-12-24-28(15-21)42-32(29(24)31(40)39-23-7-5-4-6-8-23)38-17-19-13-26(36)30(27(37)14-19)41-18-20-9-11-22(34)16-25(20)35/h4-9,11,13-14,16-17,21H,10,12,15,18H2,1-3H3,(H,39,40)/t21-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 843.40 g/mol, XLogP of 11.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126092111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).