9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine

C19H15N3S2 — CID 71454948

IUPAC9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
SMILES[H]/N=C1\Sc2cc(-c3cc4ccccc4s3)ccc2C2=NCCCN21
InChIInChI=1S/C19H15N3S2/c20-19-22-9-3-8-21-18(22)14-7-6-13(11-17(14)24-19)16-10-12-4-1-2-5-15(12)23-16/h1-2,4-7,10-11,20H,3,8-9H2/b20-19-
InChIKeyJOGORJLQJBRGNR-VXPUYCOJSA-N
MW349.48 g/mol
LogP5.06
Rot. Bonds1

About 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine

9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine (PubChem CID 71454948) has the molecular formula C19H15N3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.

Molecular Properties

Compound Name9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
PubChem CID71454948
Molecular FormulaC19H15N3S2
Molecular Weight349.48 g/mol
Exact Mass349.07
IUPAC Name9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
SMILES[H]/N=C1\Sc2cc(-c3cc4ccccc4s3)ccc2C2=NCCCN21
InChIInChI=1S/C19H15N3S2/c20-19-22-9-3-8-21-18(22)14-7-6-13(11-17(14)24-19)16-10-12-4-1-2-5-15(12)23-16/h1-2,4-7,10-11,20H,3,8-9H2/b20-19-
InChIKeyJOGORJLQJBRGNR-VXPUYCOJSA-N
XLogP5.06
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine?
The IUPAC name of 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine (CID 71454948) is 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
What is the SMILES notation for 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine?
The canonical SMILES for 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine is [H]/N=C1\Sc2cc(-c3cc4ccccc4s3)ccc2C2=NCCCN21.
What is the InChIKey of 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine?
The InChIKey is JOGORJLQJBRGNR-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3S2/c20-19-22-9-3-8-21-18(22)14-7-6-13(11-17(14)24-19)16-10-12-4-1-2-5-15(12)23-16/h1-2,4-7,10-11,20H,3,8-9H2/b20-19-.
What are the key properties of 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine?
9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine has a molecular weight of 349.48 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine is sourced from PubChem (CID 71454948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).