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

C32H33N3O5S — CID 126083074

IUPAC(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C32H33N3O5S/c1-32(2,3)23-10-15-27-28(17-23)41-31(29(27)30(36)33-19-26-5-4-16-39-26)34-18-21-8-13-25(14-9-21)40-20-22-6-11-24(12-7-22)35(37)38/h4-9,11-14,16,18,23H,10,15,17,19-20H2,1-3H3,(H,33,36)/t23-/m0/s1
InChIKeyBYJMCGXRUYWERT-QHCPKHFHSA-N
MW571.70 g/mol
LogP7.66
Rot. Bonds9

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083074) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126083074
Molecular FormulaC32H33N3O5S
Molecular Weight571.70 g/mol
Exact Mass571.21
IUPAC Name(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C32H33N3O5S/c1-32(2,3)23-10-15-27-28(17-23)41-31(29(27)30(36)33-19-26-5-4-16-39-26)34-18-21-8-13-25(14-9-21)40-20-22-6-11-24(12-7-22)35(37)38/h4-9,11-14,16,18,23H,10,15,17,19-20H2,1-3H3,(H,33,36)/t23-/m0/s1
InChIKeyBYJMCGXRUYWERT-QHCPKHFHSA-N
XLogP7.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126088642
3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126097396
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096995
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094164
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092028
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093398
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090800
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090806
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093949
(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089178
(6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096686
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126099610

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083074) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BYJMCGXRUYWERT-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-32(2,3)23-10-15-27-28(17-23)41-31(29(27)30(36)33-19-26-5-4-16-39-26)34-18-21-8-13-25(14-9-21)40-20-22-6-11-24(12-7-22)35(37)38/h4-9,11-14,16,18,23H,10,15,17,19-20H2,1-3H3,(H,33,36)/t23-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).