3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one

C19H17ClN4O2S2 — CID 24599748

IUPAC3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
SMILESNc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12
InChIInChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23)
InChIKeySKBUXHOZZMRWPW-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.24
Rot. Bonds3

About 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one

3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one (PubChem CID 24599748) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
PubChem CID24599748
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
SMILESNc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12
InChIInChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23)
InChIKeySKBUXHOZZMRWPW-UHFFFAOYSA-N
XLogP4.24
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The IUPAC name of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one (CID 24599748) is 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The canonical SMILES for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one is Nc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12.
What is the InChIKey of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The InChIKey is SKBUXHOZZMRWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23).
What are the key properties of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one has a molecular weight of 432.96 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one is sourced from PubChem (CID 24599748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).