1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one

C20H23N3O4S2 — CID 121191645

IUPAC1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
SMILESO=C(CN1CCN(c2ccccc2)C1=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H23N3O4S2/c24-19(15-22-10-11-23(20(22)25)16-5-2-1-3-6-16)21-9-8-18(17-7-4-13-28-17)29(26,27)14-12-21/h1-7,13,18H,8-12,14-15H2
InChIKeyGVDCYBHCNJPDBY-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one

1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one (PubChem CID 121191645) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
PubChem CID121191645
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
SMILESO=C(CN1CCN(c2ccccc2)C1=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H23N3O4S2/c24-19(15-22-10-11-23(20(22)25)16-5-2-1-3-6-16)21-9-8-18(17-7-4-13-28-17)29(26,27)14-12-21/h1-7,13,18H,8-12,14-15H2
InChIKeyGVDCYBHCNJPDBY-UHFFFAOYSA-N
XLogP2.38
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
CID 121191465
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]-3-(3,4-difluorophenyl)imidazolidin-2-one
CID 121193075
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
CID 121191448
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
CID 121191429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one?
The IUPAC name of 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one (CID 121191645) is 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one.
What is the SMILES notation for 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one?
The canonical SMILES for 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one is O=C(CN1CCN(c2ccccc2)C1=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one?
The InChIKey is GVDCYBHCNJPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c24-19(15-22-10-11-23(20(22)25)16-5-2-1-3-6-16)21-9-8-18(17-7-4-13-28-17)29(26,27)14-12-21/h1-7,13,18H,8-12,14-15H2.
What are the key properties of 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one?
1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one has a molecular weight of 433.56 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one is sourced from PubChem (CID 121191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).