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

C19H15N3O3S — CID 22675001

IUPAC2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc(NCc2ccc(O)cc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C19H15N3O3S/c23-12-7-5-11(6-8-12)10-20-18-17-13-3-1-2-4-14(13)26-19(17)22-15(21-18)9-16(24)25/h1-8,23H,9-10H2,(H,24,25)(H,20,21,22)
InChIKeyFMXVSNQDLGKWMC-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.79
Rot. Bonds5

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

2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid (PubChem CID 22675001) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
PubChem CID22675001
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc(NCc2ccc(O)cc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C19H15N3O3S/c23-12-7-5-11(6-8-12)10-20-18-17-13-3-1-2-4-14(13)26-19(17)22-15(21-18)9-16(24)25/h1-8,23H,9-10H2,(H,24,25)(H,20,21,22)
InChIKeyFMXVSNQDLGKWMC-UHFFFAOYSA-N
XLogP3.79
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid (CID 22675001) is 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid is O=C(O)Cc1nc(NCc2ccc(O)cc2)c2c(n1)sc1ccccc12.
What is the InChIKey of 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
The InChIKey is FMXVSNQDLGKWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-12-7-5-11(6-8-12)10-20-18-17-13-3-1-2-4-14(13)26-19(17)22-15(21-18)9-16(24)25/h1-8,23H,9-10H2,(H,24,25)(H,20,21,22).
What are the key properties of 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid?
2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 22675001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).