3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C15H13ClN2O2S2 — CID 43035832

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCSC2)C(=O)N1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H13ClN2O2S2/c16-12-9-3-1-2-4-10(9)22-11(12)7-18-13(19)15(17-14(18)20)5-6-21-8-15/h1-4H,5-8H2,(H,17,20)
InChIKeyOQMBYHZJTCYWRM-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.48
Rot. Bonds2

About 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 43035832) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID43035832
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCSC2)C(=O)N1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H13ClN2O2S2/c16-12-9-3-1-2-4-10(9)22-11(12)7-18-13(19)15(17-14(18)20)5-6-21-8-15/h1-4H,5-8H2,(H,17,20)
InChIKeyOQMBYHZJTCYWRM-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.48
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-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 43035832) is 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCSC2)C(=O)N1Cc1sc2ccccc2c1Cl.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is OQMBYHZJTCYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c16-12-9-3-1-2-4-10(9)22-11(12)7-18-13(19)15(17-14(18)20)5-6-21-8-15/h1-4H,5-8H2,(H,17,20).
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 352.87 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 43035832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).