[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C19H17N3O6S — CID 4830446

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O6S/c20-16(25)13-7-9-29-17(13)21-14(23)10-28-15(24)6-3-8-22-18(26)11-4-1-2-5-12(11)19(22)27/h1-2,4-5,7,9H,3,6,8,10H2,(H2,20,25)(H,21,23)
InChIKeyTXLAHRAYCKDNLG-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.41
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 4830446) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID4830446
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O6S/c20-16(25)13-7-9-29-17(13)21-14(23)10-28-15(24)6-3-8-22-18(26)11-4-1-2-5-12(11)19(22)27/h1-2,4-5,7,9H,3,6,8,10H2,(H2,20,25)(H,21,23)
InChIKeyTXLAHRAYCKDNLG-UHFFFAOYSA-N
XLogP1.41
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3905587
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554569
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2608578
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3534523
2-[(2-phenoxyacetyl)amino]thiophene-3-carboxamide
CID 1246150
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704814
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 4830446) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is NC(=O)c1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is TXLAHRAYCKDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c20-16(25)13-7-9-29-17(13)21-14(23)10-28-15(24)6-3-8-22-18(26)11-4-1-2-5-12(11)19(22)27/h1-2,4-5,7,9H,3,6,8,10H2,(H2,20,25)(H,21,23).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 415.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 4830446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).