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

C21H22N4OS — CID 135927925

IUPAC2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C21H22N4OS/c1-24(2)12-18-22-19-16-11-14(13-5-8-15(9-6-13)25(3)4)7-10-17(16)27-20(19)21(26)23-18/h5-11H,12H2,1-4H3,(H,22,23,26)
InChIKeyWQTAETIAWLTMKZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.93
Rot. Bonds4

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

2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927925) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927925
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C21H22N4OS/c1-24(2)12-18-22-19-16-11-14(13-5-8-15(9-6-13)25(3)4)7-10-17(16)27-20(19)21(26)23-18/h5-11H,12H2,1-4H3,(H,22,23,26)
InChIKeyWQTAETIAWLTMKZ-UHFFFAOYSA-N
XLogP3.93
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927925) is 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is WQTAETIAWLTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-24(2)12-18-22-19-16-11-14(13-5-8-15(9-6-13)25(3)4)7-10-17(16)27-20(19)21(26)23-18/h5-11H,12H2,1-4H3,(H,22,23,26).
What are the key properties of 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-[4-(dimethylamino)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).