8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C18H14ClN3O2S — CID 135927937

IUPAC8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C18H14ClN3O2S/c1-9-12(3-2-4-13(9)23)20-8-15-21-16-11-7-10(19)5-6-14(11)25-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyAQCMZXFFUKRLMT-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.42
Rot. Bonds3

About 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927937) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927937
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C18H14ClN3O2S/c1-9-12(3-2-4-13(9)23)20-8-15-21-16-11-7-10(19)5-6-14(11)25-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyAQCMZXFFUKRLMT-UHFFFAOYSA-N
XLogP4.42
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927937) is 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is AQCMZXFFUKRLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-9-12(3-2-4-13(9)23)20-8-15-21-16-11-7-10(19)5-6-14(11)25-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24).
What are the key properties of 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 371.85 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3-hydroxy-2-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).