3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

C19H14ClN3O4S — CID 46658197

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2sc3ccccc3c2Cl)C1=O
InChIInChI=1S/C19H14ClN3O4S/c1-19(11-6-8-12(9-7-11)23(26)27)17(24)22(18(25)21-19)10-15-16(20)13-4-2-3-5-14(13)28-15/h2-9H,10H2,1H3,(H,21,25)
InChIKeySHMNBPBPXXKNMV-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.43
Rot. Bonds4

About 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 46658197) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID46658197
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2sc3ccccc3c2Cl)C1=O
InChIInChI=1S/C19H14ClN3O4S/c1-19(11-6-8-12(9-7-11)23(26)27)17(24)22(18(25)21-19)10-15-16(20)13-4-2-3-5-14(13)28-15/h2-9H,10H2,1H3,(H,21,25)
InChIKeySHMNBPBPXXKNMV-UHFFFAOYSA-N
XLogP4.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 112844075
3-[(3,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 42964351
(5R)-5-(4-tert-butylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7812605
(5S)-3-[(2,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180278
5-(4-chlorophenyl)-5-methyl-3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]imidazolidine-2,4-dione
CID 112787554
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55530375
5-methyl-5-(4-nitrophenyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 60524357
5-methyl-3-[2-(4-nitrophenyl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 10664801
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
5-methyl-5-(4-nitrophenyl)-3-(3-phenoxypropyl)imidazolidine-2,4-dione
CID 17395982
(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 41080939

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 46658197) is 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2sc3ccccc3c2Cl)C1=O.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is SHMNBPBPXXKNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-19(11-6-8-12(9-7-11)23(26)27)17(24)22(18(25)21-19)10-15-16(20)13-4-2-3-5-14(13)28-15/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 415.86 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46658197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).