[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium

C20H28N4O3S+2 — CID 8852451

IUPAC[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+]CCC[NH+]1CCOCC1
InChIInChI=1S/C20H26N4O3S/c21-19(26)16-13-17(15-5-2-1-3-6-15)28-20(16)23-18(25)14-22-7-4-8-24-9-11-27-12-10-24/h1-3,5-6,13,22H,4,7-12,14H2,(H2,21,26)(H,23,25)/p+2
InChIKeyUFFBCLWKUDDIPK-UHFFFAOYSA-P
MW404.54 g/mol
LogP-0.68
Rot. Bonds9

About [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium

[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 8852451) has the molecular formula C20H28N4O3S+2 and a molecular weight of 404.54 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID8852451
Molecular FormulaC20H28N4O3S+2
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESNC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+]CCC[NH+]1CCOCC1
InChIInChI=1S/C20H26N4O3S/c21-19(26)16-13-17(15-5-2-1-3-6-15)28-20(16)23-18(25)14-22-7-4-8-24-9-11-27-12-10-24/h1-3,5-6,13,22H,4,7-12,14H2,(H2,21,26)(H,23,25)/p+2
InChIKeyUFFBCLWKUDDIPK-UHFFFAOYSA-P
XLogP-0.68
TPSA102.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 8852451) is [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium is NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+]CCC[NH+]1CCOCC1.
What is the InChIKey of [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is UFFBCLWKUDDIPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N4O3S/c21-19(26)16-13-17(15-5-2-1-3-6-15)28-20(16)23-18(25)14-22-7-4-8-24-9-11-27-12-10-24/h1-3,5-6,13,22H,4,7-12,14H2,(H2,21,26)(H,23,25)/p+2.
What are the key properties of [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium?
[2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 404.54 g/mol, XLogP of -0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 8852451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).