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

C18H14ClN3O2S — CID 135927909

IUPAC8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1
InChIInChI=1S/C18H14ClN3O2S/c1-24-12-4-2-3-11(8-12)20-9-15-21-16-13-7-10(19)5-6-14(13)25-17(16)18(23)22-15/h2-8,20H,9H2,1H3,(H,21,22,23)
InChIKeyVJUHULVMBNZKEK-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.41
Rot. Bonds4

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

8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927909) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927909
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1
InChIInChI=1S/C18H14ClN3O2S/c1-24-12-4-2-3-11(8-12)20-9-15-21-16-13-7-10(19)5-6-14(13)25-17(16)18(23)22-15/h2-8,20H,9H2,1H3,(H,21,22,23)
InChIKeyVJUHULVMBNZKEK-UHFFFAOYSA-N
XLogP4.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6m
CID 135927932
Benzothienopyrimidinone deriv., 6o
CID 135927933
Benzothienopyrimidinone deriv., 6q
CID 135927936
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 6t
CID 135927938
3-[2-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44420431
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(3-methoxyphenyl)acetamide
CID 16189410
N-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
CID 16009888
N-(3-Methoxyphenyl)-2-({4-oxo-3-[3-(1-pyrrolidinyl)propyl]-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 22589482
2-({3-[2-(diethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(3-methoxyphenyl)acetamide
CID 5123666

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927909) is 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is COc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1.
What is the InChIKey of 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is VJUHULVMBNZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-12-4-2-3-11(8-12)20-9-15-21-16-13-7-10(19)5-6-14(13)25-17(16)18(23)22-15/h2-8,20H,9H2,1H3,(H,21,22,23).
What are the key properties of 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 371.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).