(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23N3O5S — CID 1000399

IUPAC(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(C(=O)NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)csc2C1
InChIInChI=1S/C21H23N3O5S/c1-21(2,3)13-4-5-14-15(10-30-19(14)7-13)20(25)23-22-9-12-6-17-18(29-11-28-17)8-16(12)24(26)27/h6,8-10,13H,4-5,7,11H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeySPNBVKDHTDWFQP-ZDUSSCGKSA-N
MW429.50 g/mol
LogP4.30
Rot. Bonds4

About (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1000399) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1000399
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(C(=O)NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)csc2C1
InChIInChI=1S/C21H23N3O5S/c1-21(2,3)13-4-5-14-15(10-30-19(14)7-13)20(25)23-22-9-12-6-17-18(29-11-28-17)8-16(12)24(26)27/h6,8-10,13H,4-5,7,11H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeySPNBVKDHTDWFQP-ZDUSSCGKSA-N
XLogP4.30
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.30
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

N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)-2-thiophenecarbohydrazide
CID 5416296
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605
6-nitro-N-[(E)-thiophen-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 44431300
N'-[(1E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-2-(phenylsulfanyl)acetohydrazide
CID 9559038
3-{[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 9567014
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6861392
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 902420
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1092355
5-Amino-4-cyano-3-methyl-N'-[(6-nitro-2H-1,3-benzodioxol-5-YL)methylidene]thiophene-2-carbohydrazide
CID 4079207
N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)-2-methylbenzohydrazide
CID 6868988
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenylbenzamide
CID 6870900
N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide
CID 6871365

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1000399) is (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(C(=O)NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)csc2C1.
What is the InChIKey of (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SPNBVKDHTDWFQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-21(2,3)13-4-5-14-15(10-30-19(14)7-13)20(25)23-22-9-12-6-17-18(29-11-28-17)8-16(12)24(26)27/h6,8-10,13H,4-5,7,11H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.30, 4 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-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1000399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).