[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium

C21H19ClNO5S+ — CID 162151844

IUPAC[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
SMILESC=[O+]c1cc(C(N)=O)cc(C)c1OCc1c(C(=O)OCC)sc2cccc(Cl)c12
InChIInChI=1S/C21H18ClNO5S/c1-4-27-21(25)19-13(17-14(22)6-5-7-16(17)29-19)10-28-18-11(2)8-12(20(23)24)9-15(18)26-3/h5-9H,3-4,10H2,1-2H3,(H-,23,24)/p+1
InChIKeyMSWHERUKDZSSRZ-UHFFFAOYSA-O
MW432.91 g/mol
LogP4.80
Rot. Bonds7

About [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium

[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium (PubChem CID 162151844) has the molecular formula C21H19ClNO5S+ and a molecular weight of 432.91 g/mol. Its IUPAC name is [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium.

Molecular Properties

Compound Name[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
PubChem CID162151844
Molecular FormulaC21H19ClNO5S+
Molecular Weight432.91 g/mol
Exact Mass432.07
IUPAC Name[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
SMILESC=[O+]c1cc(C(N)=O)cc(C)c1OCc1c(C(=O)OCC)sc2cccc(Cl)c12
InChIInChI=1S/C21H18ClNO5S/c1-4-27-21(25)19-13(17-14(22)6-5-7-16(17)29-19)10-28-18-11(2)8-12(20(23)24)9-15(18)26-3/h5-9H,3-4,10H2,1-2H3,(H-,23,24)/p+1
InChIKeyMSWHERUKDZSSRZ-UHFFFAOYSA-O
XLogP4.80
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 152695168
methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 176689298
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 160518001
ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
CID 155577496
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
CID 175101112
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium?
The IUPAC name of [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium (CID 162151844) is [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium.
What is the SMILES notation for [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium?
The canonical SMILES for [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium is C=[O+]c1cc(C(N)=O)cc(C)c1OCc1c(C(=O)OCC)sc2cccc(Cl)c12.
What is the InChIKey of [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium?
The InChIKey is MSWHERUKDZSSRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18ClNO5S/c1-4-27-21(25)19-13(17-14(22)6-5-7-16(17)29-19)10-28-18-11(2)8-12(20(23)24)9-15(18)26-3/h5-9H,3-4,10H2,1-2H3,(H-,23,24)/p+1.
What are the key properties of [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium?
[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium has a molecular weight of 432.91 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium is sourced from PubChem (CID 162151844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).