2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C18H18BrNO3S2 — CID 55824512

IUPAC2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC(Sc1ccc(Br)cc1)C(=O)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18BrNO3S2/c1-12(24-14-8-6-13(19)7-9-14)18(21)20-16-10-11-25(22,23)17-5-3-2-4-15(16)17/h2-9,12,16H,10-11H2,1H3,(H,20,21)
InChIKeyOOVKHQOEKPEDOC-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide

2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 55824512) has the molecular formula C18H18BrNO3S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID55824512
Molecular FormulaC18H18BrNO3S2
Molecular Weight440.38 g/mol
Exact Mass438.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC(Sc1ccc(Br)cc1)C(=O)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18BrNO3S2/c1-12(24-14-8-6-13(19)7-9-14)18(21)20-16-10-11-25(22,23)17-5-3-2-4-15(16)17/h2-9,12,16H,10-11H2,1H3,(H,20,21)
InChIKeyOOVKHQOEKPEDOC-UHFFFAOYSA-N
XLogP3.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 55824512) is 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide is CC(Sc1ccc(Br)cc1)C(=O)NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is OOVKHQOEKPEDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S2/c1-12(24-14-8-6-13(19)7-9-14)18(21)20-16-10-11-25(22,23)17-5-3-2-4-15(16)17/h2-9,12,16H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 440.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 55824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).