N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide

C24H18BrNO4S — CID 4973579

IUPACN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H18BrNO4S/c1-29-18-12-9-15(13-19(18)30-2)23(28)26-24-21(14-7-10-16(25)11-8-14)22(27)17-5-3-4-6-20(17)31-24/h3-13H,1-2H3,(H,26,28)
InChIKeyGENIXBLCNRLMIW-UHFFFAOYSA-N
MW496.38 g/mol
LogP5.96
Rot. Bonds5

About N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide

N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide (PubChem CID 4973579) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide
PubChem CID4973579
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC NameN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H18BrNO4S/c1-29-18-12-9-15(13-19(18)30-2)23(28)26-24-21(14-7-10-16(25)11-8-14)22(27)17-5-3-4-6-20(17)31-24/h3-13H,1-2H3,(H,26,28)
InChIKeyGENIXBLCNRLMIW-UHFFFAOYSA-N
XLogP5.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
CID 4897662
4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
CID 4905212
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide
CID 129145338
4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 17013946
2-[(3,4-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857829
N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]-3,4-dimethoxybenzamide
CID 4905865
3,4-dimethoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615185
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide (CID 4973579) is N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2sc3ccccc3c(=O)c2-c2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is GENIXBLCNRLMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-29-18-12-9-15(13-19(18)30-2)23(28)26-24-21(14-7-10-16(25)11-8-14)22(27)17-5-3-4-6-20(17)31-24/h3-13H,1-2H3,(H,26,28).
What are the key properties of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide?
N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 496.38 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4973579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).