3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene

C12H11BrNO2S2- — CID 66907767

IUPAC3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene
SMILESO=S([O-])N(CC1CC1)c1sc2ccccc2c1Br
InChIInChI=1S/C12H12BrNO2S2/c13-11-9-3-1-2-4-10(9)17-12(11)14(18(15)16)7-8-5-6-8/h1-4,8H,5-7H2,(H,15,16)/p-1
InChIKeyYDPGDYFCNOEHQC-UHFFFAOYSA-M
MW345.26 g/mol
LogP3.67
Rot. Bonds4

About 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene

3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene (PubChem CID 66907767) has the molecular formula C12H11BrNO2S2- and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene
PubChem CID66907767
Molecular FormulaC12H11BrNO2S2-
Molecular Weight345.26 g/mol
Exact Mass343.94
IUPAC Name3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene
SMILESO=S([O-])N(CC1CC1)c1sc2ccccc2c1Br
InChIInChI=1S/C12H12BrNO2S2/c13-11-9-3-1-2-4-10(9)17-12(11)14(18(15)16)7-8-5-6-8/h1-4,8H,5-7H2,(H,15,16)/p-1
InChIKeyYDPGDYFCNOEHQC-UHFFFAOYSA-M
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene 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-(3-bromo-1-benzothiophen-2-yl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57920442
N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 57920529
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 66906445
N-(3-bromo-1-benzothiophen-2-yl)-N-pent-3-ynylbenzenesulfonamide
CID 66906682
3-bromo-N-(dimethylsulfamoyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-amine
CID 66906689
N-(3-bromo-1-benzothiophen-2-yl)-N-(cyclopropylmethyl)ethanesulfonamide
CID 66906698
N-(3-bromo-1-benzothiophen-2-yl)-N-hexylbenzenesulfonamide
CID 66906839
3-bromo-N-(dimethylsulfamoyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophen-2-amine
CID 66906840
N-(3-bromo-1-benzothiophen-2-yl)-N-[(3,4-difluorophenyl)methyl]ethanesulfonamide
CID 66906922
N-(3-bromo-1-benzothiophen-2-yl)-N-butylbenzenesulfonamide
CID 66906959
N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 66906962
N-(3-Bromobenzo[b]thien-2-yl)-N-(cyclohexylmethyl)benzenesulfonamide
CID 66906993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene?
The IUPAC name of 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene (CID 66907767) is 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene?
The canonical SMILES for 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene is O=S([O-])N(CC1CC1)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene?
The InChIKey is YDPGDYFCNOEHQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12BrNO2S2/c13-11-9-3-1-2-4-10(9)17-12(11)14(18(15)16)7-8-5-6-8/h1-4,8H,5-7H2,(H,15,16)/p-1.
What are the key properties of 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene?
3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene has a molecular weight of 345.26 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[cyclopropylmethyl(sulfinato)amino]-1-benzothiophene is sourced from PubChem (CID 66907767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).