4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide

C29H23NO3S4 — CID 142117306

IUPAC4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
SMILESCSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(C(=O)NS(=O)c3cccs3)cc2)c1
InChIInChI=1S/C29H23NO3S4/c1-34-23-13-14-26(33-19-20-6-3-2-4-7-20)25(18-23)24-15-17-36-28(24)21-9-11-22(12-10-21)29(31)30-37(32)27-8-5-16-35-27/h2-18H,19H2,1H3,(H,30,31)
InChIKeyABNGWGPELPYYOW-UHFFFAOYSA-N
MW561.78 g/mol
LogP7.90
Rot. Bonds9

About 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide

4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide (PubChem CID 142117306) has the molecular formula C29H23NO3S4 and a molecular weight of 561.78 g/mol. Its IUPAC name is 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide.

Molecular Properties

Compound Name4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
PubChem CID142117306
Molecular FormulaC29H23NO3S4
Molecular Weight561.78 g/mol
Exact Mass561.06
IUPAC Name4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
SMILESCSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(C(=O)NS(=O)c3cccs3)cc2)c1
InChIInChI=1S/C29H23NO3S4/c1-34-23-13-14-26(33-19-20-6-3-2-4-7-20)25(18-23)24-15-17-36-28(24)21-9-11-22(12-10-21)29(31)30-37(32)27-8-5-16-35-27/h2-18H,19H2,1H3,(H,30,31)
InChIKeyABNGWGPELPYYOW-UHFFFAOYSA-N
XLogP7.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate
CID 59883722
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
CID 23679676
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 162305831
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
N-benzyl-4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]benzamide;3-[3-[2-[(4-carboxylatophenyl)methoxy]-5-chlorophenyl]thiophen-2-yl]benzoate;4-[[2-[2-(4-carboxylatophenyl)thiophen-3-yl]-4-chlorophenoxy]methyl]benzoate;4-[3-[5-chloro-2-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]thiophen-2-yl]-3-methylbenzoate
CID 90915655
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine
CID 91231900
N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
CID 22620216
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide?
The IUPAC name of 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide (CID 142117306) is 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide.
What is the SMILES notation for 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide?
The canonical SMILES for 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide is CSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(C(=O)NS(=O)c3cccs3)cc2)c1.
What is the InChIKey of 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide?
The InChIKey is ABNGWGPELPYYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3S4/c1-34-23-13-14-26(33-19-20-6-3-2-4-7-20)25(18-23)24-15-17-36-28(24)21-9-11-22(12-10-21)29(31)30-37(32)27-8-5-16-35-27/h2-18H,19H2,1H3,(H,30,31).
What are the key properties of 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide?
4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide has a molecular weight of 561.78 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide is sourced from PubChem (CID 142117306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).