N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide

C13H10BrNO3S — CID 1245632

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H10BrNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16)
InChIKeyYSBVRHFXVWQFHS-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.17
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide (PubChem CID 1245632) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide
PubChem CID1245632
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H10BrNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16)
InChIKeyYSBVRHFXVWQFHS-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-4-bromobenzamide
CID 603320
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
CID 2970888
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothien-2-yl)sulfonyl]propanamide
CID 3238246
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 4243180
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304
N-(1,3-benzodioxol-5-ylmethyl)-5-chlorothiophene-2-carboxamide
CID 1246747
N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide
CID 2226989
{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl 5-methylthiophene-2-carboxylate
CID 2369268
{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl 3-methylthiophene-2-carboxylate
CID 2386764

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide (CID 1245632) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide?
The InChIKey is YSBVRHFXVWQFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-12-4-3-11(19-12)13(16)15-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide has a molecular weight of 340.20 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 1245632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).