N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine

C12H8BrCl2NO2S — CID 102832259

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1cc(Br)c(Cl)s1)OCO2
InChIInChI=1S/C12H8BrCl2NO2S/c13-7-1-6(19-12(7)15)4-16-9-3-11-10(2-8(9)14)17-5-18-11/h1-3,16H,4-5H2
InChIKeySVNIKWZWAXOPEH-UHFFFAOYSA-N
MW381.08 g/mol
LogP5.16
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine (PubChem CID 102832259) has the molecular formula C12H8BrCl2NO2S and a molecular weight of 381.08 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
PubChem CID102832259
Molecular FormulaC12H8BrCl2NO2S
Molecular Weight381.08 g/mol
Exact Mass378.88
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1cc(Br)c(Cl)s1)OCO2
InChIInChI=1S/C12H8BrCl2NO2S/c13-7-1-6(19-12(7)15)4-16-9-3-11-10(2-8(9)14)17-5-18-11/h1-3,16H,4-5H2
InChIKeySVNIKWZWAXOPEH-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.08
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674460
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-propylaniline
CID 102832325
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine (CID 102832259) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1cc(Br)c(Cl)s1)OCO2.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The InChIKey is SVNIKWZWAXOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2NO2S/c13-7-1-6(19-12(7)15)4-16-9-3-11-10(2-8(9)14)17-5-18-11/h1-3,16H,4-5H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine has a molecular weight of 381.08 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 102832259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).