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

C18H14ClN3O2S — CID 135927910

IUPAC8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIInChI=1S/C18H14ClN3O2S/c1-9-2-4-11(7-13(9)23)20-8-15-21-16-12-6-10(19)3-5-14(12)25-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyPQYUEAJNIVGPAQ-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.42
Rot. Bonds3

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

8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927910) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927910
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIInChI=1S/C18H14ClN3O2S/c1-9-2-4-11(7-13(9)23)20-8-15-21-16-12-6-10(19)3-5-14(12)25-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyPQYUEAJNIVGPAQ-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

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

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Related Compounds

Benzothienopyrimidinone deriv., 19a
CID 135921041
Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6p
CID 135927909
Benzothienopyrimidinone deriv., 6m
CID 135927932
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 19b
CID 135927971
Benzothienopyrimidinone deriv., 19c
CID 135927972
Benzothienopyrimidinone deriv., 6t
CID 135927938
2-[(3-hydroxyanilino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409274
2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25018936

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927910) is 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O.
What is the InChIKey of 8-chloro-2-[(3-hydroxy-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is PQYUEAJNIVGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-9-2-4-11(7-13(9)23)20-8-15-21-16-12-6-10(19)3-5-14(12)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-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3-hydroxy-4-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-4-methylanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).