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

C30H34N4O4S — CID 126093568

IUPAC(6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C30H34N4O4S/c1-30(2,3)21-9-11-24-26(18-21)39-29(27(24)28(35)32-22-7-5-4-6-8-22)31-19-20-17-23(34(36)37)10-12-25(20)33-13-15-38-16-14-33/h4-8,10,12,17,19,21H,9,11,13-16,18H2,1-3H3,(H,32,35)/t21-/m1/s1
InChIKeyBEGSWONQWMQZGV-OAQYLSRUSA-N
MW546.69 g/mol
LogP6.65
Rot. Bonds6

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

(6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126093568) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126093568
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name(6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C30H34N4O4S/c1-30(2,3)21-9-11-24-26(18-21)39-29(27(24)28(35)32-22-7-5-4-6-8-22)31-19-20-17-23(34(36)37)10-12-25(20)33-13-15-38-16-14-33/h4-8,10,12,17,19,21H,9,11,13-16,18H2,1-3H3,(H,32,35)/t21-/m1/s1
InChIKeyBEGSWONQWMQZGV-OAQYLSRUSA-N
XLogP6.65
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126093568) is (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BEGSWONQWMQZGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-30(2,3)21-9-11-24-26(18-21)39-29(27(24)28(35)32-22-7-5-4-6-8-22)31-19-20-17-23(34(36)37)10-12-25(20)33-13-15-38-16-14-33/h4-8,10,12,17,19,21H,9,11,13-16,18H2,1-3H3,(H,32,35)/t21-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126093568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).