[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate

C22H26N4O5S2 — CID 42952159

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N4O5S2/c1-4-25(16-10-11-33(29,30)14-16)19(27)13-31-21(28)18-12-17-20(32-18)26(22(23-17)24(2)3)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3
InChIKeyNYOIANAHVUWIFF-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.35
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate (PubChem CID 42952159) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate
PubChem CID42952159
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N4O5S2/c1-4-25(16-10-11-33(29,30)14-16)19(27)13-31-21(28)18-12-17-20(32-18)26(22(23-17)24(2)3)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3
InChIKeyNYOIANAHVUWIFF-UHFFFAOYSA-N
XLogP2.35
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512051
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512054
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153210
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 6601105
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate (CID 42952159) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate is CCN(C(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is NYOIANAHVUWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-4-25(16-10-11-33(29,30)14-16)19(27)13-31-21(28)18-12-17-20(32-18)26(22(23-17)24(2)3)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 42952159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).