(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H30N2O2S — CID 126092999

IUPAC(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C27H30N2O2S/c1-27(2,3)19-14-15-21-23(16-19)32-26(28-17-18-10-8-9-13-22(18)31-4)24(21)25(30)29-20-11-6-5-7-12-20/h5-13,17,19H,14-16H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyRGEXIKQOAWZCEV-IBGZPJMESA-N
MW446.62 g/mol
LogP6.91
Rot. Bonds5

About (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126092999) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126092999
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C27H30N2O2S/c1-27(2,3)19-14-15-21-23(16-19)32-26(28-17-18-10-8-9-13-22(18)31-4)24(21)25(30)29-20-11-6-5-7-12-20/h5-13,17,19H,14-16H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyRGEXIKQOAWZCEV-IBGZPJMESA-N
XLogP6.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-tert-butyl-2-[[2-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093193
(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084977
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093256
(6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137026856
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027145
(6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083310
6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3748553
(6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090663
(6R)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090658
(6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089604
(6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087233
(6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084454

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126092999) is (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RGEXIKQOAWZCEV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-27(2,3)19-14-15-21-23(16-19)32-26(28-17-18-10-8-9-13-22(18)31-4)24(21)25(30)29-20-11-6-5-7-12-20/h5-13,17,19H,14-16H2,1-4H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126092999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).