N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide

C19H16ClNO4S — CID 88908101

IUPACN-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2COO)cc1
InChIInChI=1S/C19H16ClNO4S/c1-24-15-8-4-13(5-9-15)18(22)21-19-16(10-25-23)17(11-26-19)12-2-6-14(20)7-3-12/h2-9,11,23H,10H2,1H3,(H,21,22)
InChIKeyIWIGLTNOOAFIGI-UHFFFAOYSA-N
MW389.86 g/mol
LogP5.32
Rot. Bonds6

About N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide

N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide (PubChem CID 88908101) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide
PubChem CID88908101
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC NameN-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2COO)cc1
InChIInChI=1S/C19H16ClNO4S/c1-24-15-8-4-13(5-9-15)18(22)21-19-16(10-25-23)17(11-26-19)12-2-6-14(20)7-3-12/h2-9,11,23H,10H2,1H3,(H,21,22)
InChIKeyIWIGLTNOOAFIGI-UHFFFAOYSA-N
XLogP5.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.86
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
[2-amino-4-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265700
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methoxybenzohydrazide
CID 1497726
4-chloro-N-[3-cyano-4-(4-fluorophenyl)thiophen-2-yl]benzamide
CID 17285013
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide (CID 88908101) is N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2COO)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide?
The InChIKey is IWIGLTNOOAFIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-24-15-8-4-13(5-9-15)18(22)21-19-16(10-25-23)17(11-26-19)12-2-6-14(20)7-3-12/h2-9,11,23H,10H2,1H3,(H,21,22).
What are the key properties of N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide?
N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide has a molecular weight of 389.86 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(hydroperoxymethyl)thiophen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 88908101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).