N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide

C20H19ClN2O3S — CID 30438087

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C20H19ClN2O3S/c1-3-9-22(12-14-5-7-17(21)27-14)18(24)8-10-23-19(25)15-6-4-13(2)11-16(15)20(23)26/h3-7,11H,1,8-10,12H2,2H3
InChIKeyHYSLTCSZBFGQAV-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.91
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide

N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide (PubChem CID 30438087) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
PubChem CID30438087
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C20H19ClN2O3S/c1-3-9-22(12-14-5-7-17(21)27-14)18(24)8-10-23-19(25)15-6-4-13(2)11-16(15)20(23)26/h3-7,11H,1,8-10,12H2,2H3
InChIKeyHYSLTCSZBFGQAV-UHFFFAOYSA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 55377058
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
CID 54869490
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-N-prop-2-enylbenzamide
CID 81109883
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
6-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylhexanamide
CID 54869456
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
N-[(5-chlorothiophen-2-yl)methyl]-3-(4-oxocinnolin-1-yl)-N-prop-2-enylpropanamide
CID 51254845
N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
CID 9087398
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide (CID 30438087) is N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide?
The InChIKey is HYSLTCSZBFGQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-9-22(12-14-5-7-17(21)27-14)18(24)8-10-23-19(25)15-6-4-13(2)11-16(15)20(23)26/h3-7,11H,1,8-10,12H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide has a molecular weight of 402.90 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 30438087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).