N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C20H21ClN2O4S — CID 39730897

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H21ClN2O4S/c1-3-22(12-14-6-8-17(21)28-14)18(24)13-5-7-15-16(11-13)20(26)23(19(15)25)9-4-10-27-2/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyXOAAPOOYFQKFQQ-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.70
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 39730897) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID39730897
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H21ClN2O4S/c1-3-22(12-14-6-8-17(21)28-14)18(24)13-5-7-15-16(11-13)20(26)23(19(15)25)9-4-10-27-2/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyXOAAPOOYFQKFQQ-UHFFFAOYSA-N
XLogP3.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 34190790
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 26708054
3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 61116550
2-(3-methoxypropyl)-N-methyl-1,3-dioxo-N-(1-phenylethyl)isoindole-5-carboxamide
CID 51188195
N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
CID 30438087
2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 46430983
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179644
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470489
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470488

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 39730897) is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is XOAAPOOYFQKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-3-22(12-14-6-8-17(21)28-14)18(24)13-5-7-15-16(11-13)20(26)23(19(15)25)9-4-10-27-2/h5-8,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 39730897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).