2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one

C14H17N3OS — CID 136975495

IUPAC2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCc3sccc32)cc(=O)[nH]1
InChIInChI=1S/C14H17N3OS/c1-2-12-16-13(8-14(18)17-12)15-10-4-3-5-11-9(10)6-7-19-11/h6-8,10H,2-5H2,1H3,(H2,15,16,17,18)
InChIKeyIXRURVMVMJHKIQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.88
Rot. Bonds3

About 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one

2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136975495) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136975495
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCc3sccc32)cc(=O)[nH]1
InChIInChI=1S/C14H17N3OS/c1-2-12-16-13(8-14(18)17-12)15-10-4-3-5-11-9(10)6-7-19-11/h6-8,10H,2-5H2,1H3,(H2,15,16,17,18)
InChIKeyIXRURVMVMJHKIQ-UHFFFAOYSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one (CID 136975495) is 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one is CCc1nc(NC2CCCc3sccc32)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is IXRURVMVMJHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-12-16-13(8-14(18)17-12)15-10-4-3-5-11-9(10)6-7-19-11/h6-8,10H,2-5H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 275.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).