4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide

C26H26BrNO3S — CID 143819511

IUPAC4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide
SMILESNC(=O)CCCc1ccc2c(c1)sc1ccccc12.O=C(O)CCCc1ccc(Br)cc1
InChIInChI=1S/C16H15NOS.C10H11BrO2/c17-16(18)7-3-4-11-8-9-13-12-5-1-2-6-14(12)19-15(13)10-11;11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,5-6,8-10H,3-4,7H2,(H2,17,18);4-7H,1-3H2,(H,12,13)
InChIKeyANVHHUAQFZSCDW-UHFFFAOYSA-N
MW512.47 g/mol
LogP6.72
Rot. Bonds8

About 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide

4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide (PubChem CID 143819511) has the molecular formula C26H26BrNO3S and a molecular weight of 512.47 g/mol. Its IUPAC name is 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide
PubChem CID143819511
Molecular FormulaC26H26BrNO3S
Molecular Weight512.47 g/mol
Exact Mass511.08
IUPAC Name4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide
SMILESNC(=O)CCCc1ccc2c(c1)sc1ccccc12.O=C(O)CCCc1ccc(Br)cc1
InChIInChI=1S/C16H15NOS.C10H11BrO2/c17-16(18)7-3-4-11-8-9-13-12-5-1-2-6-14(12)19-15(13)10-11;11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,5-6,8-10H,3-4,7H2,(H2,17,18);4-7H,1-3H2,(H,12,13)
InChIKeyANVHHUAQFZSCDW-UHFFFAOYSA-N
XLogP6.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide 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

4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid
CID 164906768
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
4-[4-[(4-bromobenzoyl)amino]phenyl]butanoic acid
CID 18683979
4-(3-bromo-1H-indol-6-yl)butanoic acid
CID 115006422
4-dibenzothiophen-2-ylbutanal
CID 89173289
4-(4-diphenylphosphanylphenyl)butanoic acid
CID 19809583
15-phenylpentadecanoic acid
CID 2737151
4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
CID 22616574
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
4-(4-bromophenyl)-N-hydroxybutanamide
CID 139305557

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide?
The IUPAC name of 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide (CID 143819511) is 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide.
What is the SMILES notation for 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide?
The canonical SMILES for 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide is NC(=O)CCCc1ccc2c(c1)sc1ccccc12.O=C(O)CCCc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide?
The InChIKey is ANVHHUAQFZSCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS.C10H11BrO2/c17-16(18)7-3-4-11-8-9-13-12-5-1-2-6-14(12)19-15(13)10-11;11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,5-6,8-10H,3-4,7H2,(H2,17,18);4-7H,1-3H2,(H,12,13).
What are the key properties of 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide?
4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide has a molecular weight of 512.47 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide is sourced from PubChem (CID 143819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).