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

C18H14ClN3O3S — CID 135856895

IUPAC8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIInChI=1S/C18H14ClN3O3S/c1-25-13-4-3-10(7-12(13)23)20-8-15-21-16-11-6-9(19)2-5-14(11)26-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyNGSZNGYSCNBCOH-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.12
Rot. Bonds4

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

8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856895) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856895
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O
InChIInChI=1S/C18H14ClN3O3S/c1-25-13-4-3-10(7-12(13)23)20-8-15-21-16-11-6-9(19)2-5-14(11)26-17(16)18(24)22-15/h2-7,20,23H,8H2,1H3,(H,21,22,24)
InChIKeyNGSZNGYSCNBCOH-UHFFFAOYSA-N
XLogP4.12
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6p
CID 135927909
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
2-(9-chloro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27440867
N-1,3-benzodioxol-5-yl-2-(9-chloro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27555528
N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27444702
2-(9-chloro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444701
2-(9-chloro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 49657993
6-(4-Chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 16718615

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856895) is 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is COc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O.
What is the InChIKey of 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NGSZNGYSCNBCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-25-13-4-3-10(7-12(13)23)20-8-15-21-16-11-6-9(19)2-5-14(11)26-17(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-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 387.85 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3-hydroxy-4-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).