(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H27Cl2N3O4S — CID 126085226

IUPAC(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C30H27Cl2N3O4S/c1-30(2,3)17-4-11-22-26(14-17)40-29(27(22)28(36)34-19-7-5-18(31)6-8-19)33-16-21-10-13-25(39-21)23-15-20(35(37)38)9-12-24(23)32/h5-10,12-13,15-17H,4,11,14H2,1-3H3,(H,34,36)/t17-/m0/s1
InChIKeyDKVLBGAXHGASHP-KRWDZBQOSA-N
MW596.54 g/mol
LogP9.38
Rot. Bonds6

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

(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085226) has the molecular formula C30H27Cl2N3O4S and a molecular weight of 596.54 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126085226
Molecular FormulaC30H27Cl2N3O4S
Molecular Weight596.54 g/mol
Exact Mass595.11
IUPAC Name(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C30H27Cl2N3O4S/c1-30(2,3)17-4-11-22-26(14-17)40-29(27(22)28(36)34-19-7-5-18(31)6-8-19)33-16-21-10-13-25(39-21)23-15-20(35(37)38)9-12-24(23)32/h5-10,12-13,15-17H,4,11,14H2,1-3H3,(H,34,36)/t17-/m0/s1
InChIKeyDKVLBGAXHGASHP-KRWDZBQOSA-N
XLogP9.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(6S)-6-tert-butyl-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090022
(6R)-6-tert-butyl-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090026
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126085928
methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 126084007
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027494
(6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097793
methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126094249
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085601
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087755
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089922
4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126093991
(6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126119120

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085226) is (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c2C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DKVLBGAXHGASHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4S/c1-30(2,3)17-4-11-22-26(14-17)40-29(27(22)28(36)34-19-7-5-18(31)6-8-19)33-16-21-10-13-25(39-21)23-15-20(35(37)38)9-12-24(23)32/h5-10,12-13,15-17H,4,11,14H2,1-3H3,(H,34,36)/t17-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 596.54 g/mol, XLogP of 9.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).