N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C18H14BrN3O2S — CID 5328421

IUPACN-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCOc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1OC
InChIInChI=1S/C18H14BrN3O2S/c1-23-13-7-12-15(8-14(13)24-2)25-17-16(12)20-9-21-18(17)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21,22)
InChIKeyBQRQLVIVDZZXTA-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.37
Rot. Bonds4

About N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328421) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328421
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC NameN-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCOc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1OC
InChIInChI=1S/C18H14BrN3O2S/c1-23-13-7-12-15(8-14(13)24-2)25-17-16(12)20-9-21-18(17)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21,22)
InChIKeyBQRQLVIVDZZXTA-UHFFFAOYSA-N
XLogP5.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328421) is N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine is COc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1OC.
What is the InChIKey of N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is BQRQLVIVDZZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-23-13-7-12-15(8-14(13)24-2)25-17-16(12)20-9-21-18(17)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H,20,21,22).
What are the key properties of N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 416.30 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-7,8-dimethoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).