1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one

C16H18ClN3OS — CID 148612095

IUPAC1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(Nc2nc(Cl)nc3sccc23)CC1
InChIInChI=1S/C16H18ClN3OS/c1-2-12(21)9-10-3-5-11(6-4-10)18-14-13-7-8-22-15(13)20-16(17)19-14/h2,7-8,10-11H,1,3-6,9H2,(H,18,19,20)
InChIKeyNEORNPHZXOZEKS-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one

1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one (PubChem CID 148612095) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one
PubChem CID148612095
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(Nc2nc(Cl)nc3sccc23)CC1
InChIInChI=1S/C16H18ClN3OS/c1-2-12(21)9-10-3-5-11(6-4-10)18-14-13-7-8-22-15(13)20-16(17)19-14/h2,7-8,10-11H,1,3-6,9H2,(H,18,19,20)
InChIKeyNEORNPHZXOZEKS-UHFFFAOYSA-N
XLogP4.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one (CID 148612095) is 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one is C=CC(=O)CC1CCC(Nc2nc(Cl)nc3sccc23)CC1.
What is the InChIKey of 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one?
The InChIKey is NEORNPHZXOZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-2-12(21)9-10-3-5-11(6-4-10)18-14-13-7-8-22-15(13)20-16(17)19-14/h2,7-8,10-11H,1,3-6,9H2,(H,18,19,20).
What are the key properties of 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one?
1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one has a molecular weight of 335.86 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 148612095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).