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

C25H26BrN3O5S — CID 137085623

IUPAC(6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C25H26BrN3O5S/c1-25(2,3)15-6-7-18-20(10-15)35-24(21(18)23(31)27-13-17-5-4-8-34-17)28-12-14-9-16(26)11-19(22(14)30)29(32)33/h4-5,8-9,11-12,15,30H,6-7,10,13H2,1-3H3,(H,27,31)/t15-/m0/s1
InChIKeyYJAOLMFLVNLGJJ-HNNXBMFYSA-N
MW560.47 g/mol
LogP6.55
Rot. Bonds6

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

(6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085623) has the molecular formula C25H26BrN3O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID137085623
Molecular FormulaC25H26BrN3O5S
Molecular Weight560.47 g/mol
Exact Mass559.08
IUPAC Name(6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C25H26BrN3O5S/c1-25(2,3)15-6-7-18-20(10-15)35-24(21(18)23(31)27-13-17-5-4-8-34-17)28-12-14-9-16(26)11-19(22(14)30)29(32)33/h4-5,8-9,11-12,15,30H,6-7,10,13H2,1-3H3,(H,27,31)/t15-/m0/s1
InChIKeyYJAOLMFLVNLGJJ-HNNXBMFYSA-N
XLogP6.55
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
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'}

Analyze (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096995
(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089178
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094314
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084993
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126091487
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083632
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083630
(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097756
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092161
(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)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126099610
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092028

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085623) is (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YJAOLMFLVNLGJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26BrN3O5S/c1-25(2,3)15-6-7-18-20(10-15)35-24(21(18)23(31)27-13-17-5-4-8-34-17)28-12-14-9-16(26)11-19(22(14)30)29(32)33/h4-5,8-9,11-12,15,30H,6-7,10,13H2,1-3H3,(H,27,31)/t15-/m0/s1.
What are the key properties of (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).