8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C18H19N3OS — CID 135566502

IUPAC8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+
InChIKeyCPHAAKSWOQSYIW-AATRIKPKSA-N
MW325.44 g/mol
LogP3.62
Rot. Bonds4

About 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135566502) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135566502
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+
InChIKeyCPHAAKSWOQSYIW-AATRIKPKSA-N
XLogP3.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 20e
CID 135927979
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 8
CID 135856902
Benzothienopyrimidinone deriv., 6i
CID 135856912

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135566502) is 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1.
What is the InChIKey of 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is CPHAAKSWOQSYIW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+.
What are the key properties of 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135566502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).