2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid

C20H17N3O4S — CID 22675002

IUPAC2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
SMILESCOc1cc(CNc2nc(CC(=O)O)nc3sc4ccccc4c23)ccc1O
InChIInChI=1S/C20H17N3O4S/c1-27-14-8-11(6-7-13(14)24)10-21-19-18-12-4-2-3-5-15(12)28-20(18)23-16(22-19)9-17(25)26/h2-8,24H,9-10H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyHHPJXDRHSXHUII-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid

2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid (PubChem CID 22675002) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
PubChem CID22675002
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
SMILESCOc1cc(CNc2nc(CC(=O)O)nc3sc4ccccc4c23)ccc1O
InChIInChI=1S/C20H17N3O4S/c1-27-14-8-11(6-7-13(14)24)10-21-19-18-12-4-2-3-5-15(12)28-20(18)23-16(22-19)9-17(25)26/h2-8,24H,9-10H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyHHPJXDRHSXHUII-UHFFFAOYSA-N
XLogP3.80
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
CID 22675001
2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
CID 22675023
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879
4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
CID 172761752
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378972
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55638373
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid (CID 22675002) is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid is COc1cc(CNc2nc(CC(=O)O)nc3sc4ccccc4c23)ccc1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The InChIKey is HHPJXDRHSXHUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-27-14-8-11(6-7-13(14)24)10-21-19-18-12-4-2-3-5-15(12)28-20(18)23-16(22-19)9-17(25)26/h2-8,24H,9-10H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid has a molecular weight of 395.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 22675002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).