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

C22H23N3O4S — CID 135927969

IUPAC8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C22H23N3O4S/c1-25(2)10-19-23-20-17-9-14(5-8-18(17)30-21(20)22(28)24-19)13-3-6-16(7-4-13)29-12-15(27)11-26/h3-9,15,26-27H,10-12H2,1-2H3,(H,23,24,28)
InChIKeyFDCZCIGFGKWALA-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.60
Rot. Bonds7

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

8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927969) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927969
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C22H23N3O4S/c1-25(2)10-19-23-20-17-9-14(5-8-18(17)30-21(20)22(28)24-19)13-3-6-16(7-4-13)29-12-15(27)11-26/h3-9,15,26-27H,10-12H2,1-2H3,(H,23,24,28)
InChIKeyFDCZCIGFGKWALA-UHFFFAOYSA-N
XLogP2.60
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-aminophenyl)-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927924
2-[(dimethylamino)methyl]-8-(3-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927949
2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927947
2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927939
2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927929
8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136653728
8-chloro-2-[3-(dimethylamino)propyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135856921
8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 137274552
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
2-[[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135952256
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927969) is 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FDCZCIGFGKWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-25(2)10-19-23-20-17-9-14(5-8-18(17)30-21(20)22(28)24-19)13-3-6-16(7-4-13)29-12-15(27)11-26/h3-9,15,26-27H,10-12H2,1-2H3,(H,23,24,28).
What are the key properties of 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,3-dihydroxypropoxy)phenyl]-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).