1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone

C16H13N3O2S2 — CID 84602146

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESO=C(COc1ncnc2sccc12)N1CCSc2ccccc21
InChIInChI=1S/C16H13N3O2S2/c20-14(19-6-8-22-13-4-2-1-3-12(13)19)9-21-15-11-5-7-23-16(11)18-10-17-15/h1-5,7,10H,6,8-9H2
InChIKeySEQZPSSLGRFAAF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.21
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (PubChem CID 84602146) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
PubChem CID84602146
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESO=C(COc1ncnc2sccc12)N1CCSc2ccccc21
InChIInChI=1S/C16H13N3O2S2/c20-14(19-6-8-22-13-4-2-1-3-12(13)19)9-21-15-11-5-7-23-16(11)18-10-17-15/h1-5,7,10H,6,8-9H2
InChIKeySEQZPSSLGRFAAF-UHFFFAOYSA-N
XLogP3.21
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (CID 84602146) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is O=C(COc1ncnc2sccc12)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The InChIKey is SEQZPSSLGRFAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c20-14(19-6-8-22-13-4-2-1-3-12(13)19)9-21-15-11-5-7-23-16(11)18-10-17-15/h1-5,7,10H,6,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone has a molecular weight of 343.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is sourced from PubChem (CID 84602146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).