N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide

C18H14N2O5S — CID 42150971

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H14N2O5S/c21-18(17-9-11-8-13(20(22)23)3-5-16(11)26-17)19-12-2-4-14-15(10-12)25-7-1-6-24-14/h2-5,8-10H,1,6-7H2,(H,19,21)
InChIKeyTUBOPDLIHNOTPL-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.22
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 42150971) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID42150971
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H14N2O5S/c21-18(17-9-11-8-13(20(22)23)3-5-16(11)26-17)19-12-2-4-14-15(10-12)25-7-1-6-24-14/h2-5,8-10H,1,6-7H2,(H,19,21)
InChIKeyTUBOPDLIHNOTPL-UHFFFAOYSA-N
XLogP4.22
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 30771170
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 24646804
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 4739458
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6068355
methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 4687357

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 42150971) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is TUBOPDLIHNOTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c21-18(17-9-11-8-13(20(22)23)3-5-16(11)26-17)19-12-2-4-14-15(10-12)25-7-1-6-24-14/h2-5,8-10H,1,6-7H2,(H,19,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 370.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42150971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).