N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide

C15H13ClN2O5S — CID 31557108

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H13ClN2O5S/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)8-17-15(19)12-2-3-13(24-12)18(20)21/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyBGNHXWXHQVCJDY-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.40
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 31557108) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID31557108
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H13ClN2O5S/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)8-17-15(19)12-2-3-13(24-12)18(20)21/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyBGNHXWXHQVCJDY-UHFFFAOYSA-N
XLogP3.40
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.40
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'}

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 112821369
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 86847555
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide (CID 31557108) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is BGNHXWXHQVCJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)8-17-15(19)12-2-3-13(24-12)18(20)21/h2-3,6-7H,1,4-5,8H2,(H,17,19).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 368.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 31557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).