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

C19H16BrN3OS — CID 135927980

IUPAC8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12
InChIInChI=1S/C19H16BrN3OS/c20-13-6-7-15-14(10-13)17-18(25-15)19(24)23-16(22-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2,(H,22,23,24)
InChIKeyGQYGJJRBTBCMJJ-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.23
Rot. Bonds5

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

8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927980) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927980
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12
InChIInChI=1S/C19H16BrN3OS/c20-13-6-7-15-14(10-13)17-18(25-15)19(24)23-16(22-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2,(H,22,23,24)
InChIKeyGQYGJJRBTBCMJJ-UHFFFAOYSA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 8
CID 135856902
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 14c
CID 135927947
Benzothienopyrimidinone deriv., 14g
CID 135927922
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135895192
2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155519045
2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155532137
2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155534312

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927980) is 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is GQYGJJRBTBCMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c20-13-6-7-15-14(10-13)17-18(25-15)19(24)23-16(22-17)11-21-9-8-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2,(H,22,23,24).
What are the key properties of 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 414.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).