[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate

C14H11IN2O4S — CID 3513023

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H11IN2O4S/c15-9-3-1-8(2-4-9)14(20)21-7-11(18)17-13-10(12(16)19)5-6-22-13/h1-6H,7H2,(H2,16,19)(H,17,18)
InChIKeyKAHPMYPMKQVTOZ-UHFFFAOYSA-N
MW430.22 g/mol
LogP2.25
Rot. Bonds5

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate (PubChem CID 3513023) has the molecular formula C14H11IN2O4S and a molecular weight of 430.22 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate
PubChem CID3513023
Molecular FormulaC14H11IN2O4S
Molecular Weight430.22 g/mol
Exact Mass429.95
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H11IN2O4S/c15-9-3-1-8(2-4-9)14(20)21-7-11(18)17-13-10(12(16)19)5-6-22-13/h1-6H,7H2,(H2,16,19)(H,17,18)
InChIKeyKAHPMYPMKQVTOZ-UHFFFAOYSA-N
XLogP2.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521866
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561770
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554569
2-[[2-(4-acetylphenoxy)acetyl]amino]thiophene-3-carboxamide
CID 2126171
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16524597
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604149
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 9453608
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
2-[(2-phenoxyacetyl)amino]thiophene-3-carboxamide
CID 1246150
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 3481111

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate (CID 3513023) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate is NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(I)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate?
The InChIKey is KAHPMYPMKQVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O4S/c15-9-3-1-8(2-4-9)14(20)21-7-11(18)17-13-10(12(16)19)5-6-22-13/h1-6H,7H2,(H2,16,19)(H,17,18).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate has a molecular weight of 430.22 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 3513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).