1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

C16H17ClN2O4S — CID 7800684

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C16H17ClN2O4S/c1-9-4-2-3-5-10(9)19-15(22)14(21)18(16(19)23)8-11(20)12-6-7-13(17)24-12/h6-7,9-10H,2-5,8H2,1H3/t9-,10+/m1/s1
InChIKeyKZRKCYWLCZTTON-ZJUUUORDSA-N
MW368.84 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (PubChem CID 7800684) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
PubChem CID7800684
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C16H17ClN2O4S/c1-9-4-2-3-5-10(9)19-15(22)14(21)18(16(19)23)8-11(20)12-6-7-13(17)24-12/h6-7,9-10H,2-5,8H2,1H3/t9-,10+/m1/s1
InChIKeyKZRKCYWLCZTTON-ZJUUUORDSA-N
XLogP2.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (CID 7800684) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The InChIKey is KZRKCYWLCZTTON-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-9-4-2-3-5-10(9)19-15(22)14(21)18(16(19)23)8-11(20)12-6-7-13(17)24-12/h6-7,9-10H,2-5,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione has a molecular weight of 368.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7800684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).