3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H20ClN3O3S — CID 83276869

IUPAC3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccsc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C20H20ClN3O3S/c1-13-6-11-28-16(13)17(25)23-9-7-20(8-10-23)18(26)24(19(27)22-20)12-14-4-2-3-5-15(14)21/h2-6,11H,7-10,12H2,1H3,(H,22,27)
InChIKeyRNCMGTRMBVPNKH-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.44
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83276869) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83276869
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccsc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C20H20ClN3O3S/c1-13-6-11-28-16(13)17(25)23-9-7-20(8-10-23)18(26)24(19(27)22-20)12-14-4-2-3-5-15(14)21/h2-6,11H,7-10,12H2,1H3,(H,22,27)
InChIKeyRNCMGTRMBVPNKH-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83276869) is 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccsc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1Cl)C2=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RNCMGTRMBVPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-6-11-28-16(13)17(25)23-9-7-20(8-10-23)18(26)24(19(27)22-20)12-14-4-2-3-5-15(14)21/h2-6,11H,7-10,12H2,1H3,(H,22,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 417.92 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83276869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).