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

C29H30N2O2S — CID 126084977

IUPAC(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC#CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C29H30N2O2S/c1-5-17-33-24-14-10-9-11-20(24)19-30-28-26(27(32)31-22-12-7-6-8-13-22)23-16-15-21(29(2,3)4)18-25(23)34-28/h1,6-14,19,21H,15-18H2,2-4H3,(H,31,32)/t21-/m1/s1
InChIKeyIZPWNPHKMAPFJT-OAQYLSRUSA-N
MW470.64 g/mol
LogP6.91
Rot. Bonds6

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

(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084977) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126084977
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC#CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C29H30N2O2S/c1-5-17-33-24-14-10-9-11-20(24)19-30-28-26(27(32)31-22-12-7-6-8-13-22)23-16-15-21(29(2,3)4)18-25(23)34-28/h1,6-14,19,21H,15-18H2,2-4H3,(H,31,32)/t21-/m1/s1
InChIKeyIZPWNPHKMAPFJT-OAQYLSRUSA-N
XLogP6.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092999
(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
6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3748553
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093256
(6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090234
(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-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095066
(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-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126085982
(6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095076

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084977) is (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C#CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IZPWNPHKMAPFJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-5-17-33-24-14-10-9-11-20(24)19-30-28-26(27(32)31-22-12-7-6-8-13-22)23-16-15-21(29(2,3)4)18-25(23)34-28/h1,6-14,19,21H,15-18H2,2-4H3,(H,31,32)/t21-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).