N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine

C26H20N4O4S4 — CID 147109631

IUPACN,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine
SMILESCN(C)c1sc(-c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)s4)s3)s2)c2c1OCCO2
InChIInChI=1S/C26H20N4O4S4/c1-29(2)26-24-23(33-13-14-34-24)25(38-26)21-10-9-18(36-21)17-7-8-19(35-17)20-11-12-22(37-20)28-27-15-3-5-16(6-4-15)30(31)32/h3-12H,13-14H2,1-2H3/b28-27+
InChIKeyBMGDNRSEDDWRCA-BYYHNAKLSA-N
MW580.74 g/mol
LogP9.09
Rot. Bonds7

About N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine

N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine (PubChem CID 147109631) has the molecular formula C26H20N4O4S4 and a molecular weight of 580.74 g/mol. Its IUPAC name is N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine
PubChem CID147109631
Molecular FormulaC26H20N4O4S4
Molecular Weight580.74 g/mol
Exact Mass580.04
IUPAC NameN,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine
SMILESCN(C)c1sc(-c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)s4)s3)s2)c2c1OCCO2
InChIInChI=1S/C26H20N4O4S4/c1-29(2)26-24-23(33-13-14-34-24)25(38-26)21-10-9-18(36-21)17-7-8-19(35-17)20-11-12-22(37-20)28-27-15-3-5-16(6-4-15)30(31)32/h3-12H,13-14H2,1-2H3/b28-27+
InChIKeyBMGDNRSEDDWRCA-BYYHNAKLSA-N
XLogP9.09
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
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(4-nitrophenyl)-phenyldiazene
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2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
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methyl-(4-nitrophenyl)diazene
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5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine?
The IUPAC name of N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine (CID 147109631) is N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine.
What is the SMILES notation for N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine?
The canonical SMILES for N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine is CN(C)c1sc(-c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)s4)s3)s2)c2c1OCCO2.
What is the InChIKey of N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine?
The InChIKey is BMGDNRSEDDWRCA-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H20N4O4S4/c1-29(2)26-24-23(33-13-14-34-24)25(38-26)21-10-9-18(36-21)17-7-8-19(35-17)20-11-12-22(37-20)28-27-15-3-5-16(6-4-15)30(31)32/h3-12H,13-14H2,1-2H3/b28-27+.
What are the key properties of N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine?
N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine has a molecular weight of 580.74 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine is sourced from PubChem (CID 147109631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).