N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide

C20H23N3O5S2 — CID 25470349

IUPACN'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide
SMILESO=C(NCCc1cccs1)C(=O)NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O5S2/c24-18(13-22-20(26)19(25)21-10-8-17-7-4-11-29-17)23(15-5-2-1-3-6-15)16-9-12-30(27,28)14-16/h1-7,11,16H,8-10,12-14H2,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyBSNQGEZMGZSMDK-INIZCTEOSA-N
MW449.55 g/mol
LogP0.74
Rot. Bonds7

About N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide

N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide (PubChem CID 25470349) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide
PubChem CID25470349
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC NameN'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide
SMILESO=C(NCCc1cccs1)C(=O)NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N3O5S2/c24-18(13-22-20(26)19(25)21-10-8-17-7-4-11-29-17)23(15-5-2-1-3-6-15)16-9-12-30(27,28)14-16/h1-7,11,16H,8-10,12-14H2,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyBSNQGEZMGZSMDK-INIZCTEOSA-N
XLogP0.74
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-phenylacetamide
CID 41132200
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CID 47018357
2-(3-acetylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 25355616
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78807778
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530

Frequently Asked Questions

What is the IUPAC name of N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide?
The IUPAC name of N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide (CID 25470349) is N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide.
What is the SMILES notation for N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide?
The canonical SMILES for N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide is O=C(NCCc1cccs1)C(=O)NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide?
The InChIKey is BSNQGEZMGZSMDK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c24-18(13-22-20(26)19(25)21-10-8-17-7-4-11-29-17)23(15-5-2-1-3-6-15)16-9-12-30(27,28)14-16/h1-7,11,16H,8-10,12-14H2,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide?
N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide has a molecular weight of 449.55 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide is sourced from PubChem (CID 25470349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).