N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide

C14H13BrN2O3S — CID 79975307

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc3c(cc2N)OCCO3)sc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-7-4-12(21-13(7)15)14(18)17-9-6-11-10(5-8(9)16)19-2-3-20-11/h4-6H,2-3,16H2,1H3,(H,17,18)
InChIKeyNFNMEKFKOBIOMB-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.42
Rot. Bonds2

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide (PubChem CID 79975307) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
PubChem CID79975307
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cc3c(cc2N)OCCO3)sc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-7-4-12(21-13(7)15)14(18)17-9-6-11-10(5-8(9)16)19-2-3-20-11/h4-6H,2-3,16H2,1H3,(H,17,18)
InChIKeyNFNMEKFKOBIOMB-UHFFFAOYSA-N
XLogP3.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide (CID 79975307) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2cc3c(cc2N)OCCO3)sc1Br.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The InChIKey is NFNMEKFKOBIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-7-4-12(21-13(7)15)14(18)17-9-6-11-10(5-8(9)16)19-2-3-20-11/h4-6H,2-3,16H2,1H3,(H,17,18).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide has a molecular weight of 369.24 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79975307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).