(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate

C29H22NO4S4- — CID 59883722

IUPAC(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate
SMILESCSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(/C([O-])=N/S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C29H23NO4S4/c1-35-23-13-14-26(34-19-20-6-3-2-4-7-20)25(18-23)24-15-17-37-28(24)21-9-11-22(12-10-21)29(31)30-38(32,33)27-8-5-16-36-27/h2-18H,19H2,1H3,(H,30,31)/p-1
InChIKeyIIRAZEOMAOXKGC-UHFFFAOYSA-M
MW576.77 g/mol
LogP6.94
Rot. Bonds9

About (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate

(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate (PubChem CID 59883722) has the molecular formula C29H22NO4S4- and a molecular weight of 576.77 g/mol. Its IUPAC name is (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate
PubChem CID59883722
Molecular FormulaC29H22NO4S4-
Molecular Weight576.77 g/mol
Exact Mass576.04
IUPAC Name(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate
SMILESCSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(/C([O-])=N/S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C29H23NO4S4/c1-35-23-13-14-26(34-19-20-6-3-2-4-7-20)25(18-23)24-15-17-37-28(24)21-9-11-22(12-10-21)29(31)30-38(32,33)27-8-5-16-36-27/h2-18H,19H2,1H3,(H,30,31)/p-1
InChIKeyIIRAZEOMAOXKGC-UHFFFAOYSA-M
XLogP6.94
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
CID 142117306
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
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
N-benzhydrylidenethiophene-2-sulfonamide
CID 176730447
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
CID 160603869
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate?
The IUPAC name of (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate (CID 59883722) is (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate.
What is the SMILES notation for (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate?
The canonical SMILES for (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate is CSc1ccc(OCc2ccccc2)c(-c2ccsc2-c2ccc(/C([O-])=N/S(=O)(=O)c3cccs3)cc2)c1.
What is the InChIKey of (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate?
The InChIKey is IIRAZEOMAOXKGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23NO4S4/c1-35-23-13-14-26(34-19-20-6-3-2-4-7-20)25(18-23)24-15-17-37-28(24)21-9-11-22(12-10-21)29(31)30-38(32,33)27-8-5-16-36-27/h2-18H,19H2,1H3,(H,30,31)/p-1.
What are the key properties of (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate?
(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate has a molecular weight of 576.77 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate is sourced from PubChem (CID 59883722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).