N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

C17H17BrN2O4S — CID 30300204

IUPACN-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H17BrN2O4S/c18-12-8-14-15(24-6-5-23-14)9-13(12)20-16(21)2-1-4-19-17(22)11-3-7-25-10-11/h3,7-10H,1-2,4-6H2,(H,19,22)(H,20,21)
InChIKeyCTDJNLNTHDLTLS-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.43
Rot. Bonds6

About N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 30300204) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID30300204
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC NameN-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H17BrN2O4S/c18-12-8-14-15(24-6-5-23-14)9-13(12)20-16(21)2-1-4-19-17(22)11-3-7-25-10-11/h3,7-10H,1-2,4-6H2,(H,19,22)(H,20,21)
InChIKeyCTDJNLNTHDLTLS-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-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-[3-(2,5-dibromoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 39166512
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-3-carboxamide
CID 18152283
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30267459
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 46680202
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide
CID 39820563
N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
CID 18154527

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (CID 30300204) is N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is CTDJNLNTHDLTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c18-12-8-14-15(24-6-5-23-14)9-13(12)20-16(21)2-1-4-19-17(22)11-3-7-25-10-11/h3,7-10H,1-2,4-6H2,(H,19,22)(H,20,21).
What are the key properties of N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 425.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 30300204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).