4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide

C23H20BrNO4S — CID 112839310

IUPAC4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C23H20BrNO4S/c24-19-6-2-3-7-21(19)29-15-16-9-11-17(12-10-16)23(26)25-20-13-14-30(27,28)22-8-4-1-5-18(20)22/h1-12,20H,13-15H2,(H,25,26)
InChIKeyIZPOFBKSTSWBBR-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.68
Rot. Bonds5

About 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide

4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 112839310) has the molecular formula C23H20BrNO4S and a molecular weight of 486.39 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID112839310
Molecular FormulaC23H20BrNO4S
Molecular Weight486.39 g/mol
Exact Mass485.03
IUPAC Name4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C23H20BrNO4S/c24-19-6-2-3-7-21(19)29-15-16-9-11-17(12-10-16)23(26)25-20-13-14-30(27,28)22-8-4-1-5-18(20)22/h1-12,20H,13-15H2,(H,25,26)
InChIKeyIZPOFBKSTSWBBR-UHFFFAOYSA-N
XLogP4.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromophenoxy)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4091350
N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55790577
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide
CID 47017686
4-[(2-bromophenoxy)methyl]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119512587
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766
5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide
CID 124609054
4-[(2-bromophenoxy)methyl]-N-(4-carbamoylphenyl)benzamide
CID 4617873
N'-[4-[(2-bromophenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 17387628
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 95383304
4-[(2-bromophenoxy)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 1039541

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 112839310) is 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide is O=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(COc2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is IZPOFBKSTSWBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4S/c24-19-6-2-3-7-21(19)29-15-16-9-11-17(12-10-16)23(26)25-20-13-14-30(27,28)22-8-4-1-5-18(20)22/h1-12,20H,13-15H2,(H,25,26).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 486.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 112839310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).