N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H12BrN3OS — CID 5328420

IUPACN-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCOc1cccc2sc3c(Nc4cccc(Br)c4)ncnc3c12
InChIInChI=1S/C17H12BrN3OS/c1-22-12-6-3-7-13-14(12)15-16(23-13)17(20-9-19-15)21-11-5-2-4-10(18)8-11/h2-9H,1H3,(H,19,20,21)
InChIKeyJOSIZTUFKBPVNZ-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.36
Rot. Bonds3

About N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328420) has the molecular formula C17H12BrN3OS and a molecular weight of 386.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328420
Molecular FormulaC17H12BrN3OS
Molecular Weight386.27 g/mol
Exact Mass384.99
IUPAC NameN-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCOc1cccc2sc3c(Nc4cccc(Br)c4)ncnc3c12
InChIInChI=1S/C17H12BrN3OS/c1-22-12-6-3-7-13-14(12)15-16(23-13)17(20-9-19-15)21-11-5-2-4-10(18)8-11/h2-9H,1H3,(H,19,20,21)
InChIKeyJOSIZTUFKBPVNZ-UHFFFAOYSA-N
XLogP5.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328420) is N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine is COc1cccc2sc3c(Nc4cccc(Br)c4)ncnc3c12.
What is the InChIKey of N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is JOSIZTUFKBPVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3OS/c1-22-12-6-3-7-13-14(12)15-16(23-13)17(20-9-19-15)21-11-5-2-4-10(18)8-11/h2-9H,1H3,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 386.27 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).