methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate

C20H18N2O3S2 — CID 55804766

IUPACmethyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2cccs2)cc1
InChIInChI=1S/C20H18N2O3S2/c1-25-20(24)22-15-10-8-14(9-11-15)21-19(23)17-6-2-3-7-18(17)27-13-16-5-4-12-26-16/h2-12H,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyRBHDTOFZRUMSIY-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.47
Rot. Bonds6

About methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate

methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate (PubChem CID 55804766) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
PubChem CID55804766
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Namemethyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2cccs2)cc1
InChIInChI=1S/C20H18N2O3S2/c1-25-20(24)22-15-10-8-14(9-11-15)21-19(23)17-6-2-3-7-18(17)27-13-16-5-4-12-26-16/h2-12H,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyRBHDTOFZRUMSIY-UHFFFAOYSA-N
XLogP5.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 24513660
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 167895154
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 36542663
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
N-(3-chloro-4-cyanophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9456173
N-(3-nitrophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 26719369
N-prop-2-enyl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9399909
N-[2-(ethylamino)-2-oxoethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9489372
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119506712
N-(2,4-difluorophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 37345134
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 47072037

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate (CID 55804766) is methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2cccs2)cc1.
What is the InChIKey of methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate?
The InChIKey is RBHDTOFZRUMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-25-20(24)22-15-10-8-14(9-11-15)21-19(23)17-6-2-3-7-18(17)27-13-16-5-4-12-26-16/h2-12H,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate?
methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55804766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).