4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one

C8H9N3O3S — CID 105357022

IUPAC4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one
SMILESCOc1ncnc2c1NC(=O)CCS2=O
InChIInChI=1S/C8H9N3O3S/c1-14-7-6-8(10-4-9-7)15(13)3-2-5(12)11-6/h4H,2-3H2,1H3,(H,11,12)
InChIKeyKDPYRBDILKXKDN-UHFFFAOYSA-N
MW227.24 g/mol
LogP-0.06
Rot. Bonds1

About 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one

4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one (PubChem CID 105357022) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one.

Molecular Properties

Compound Name4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one
PubChem CID105357022
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one
SMILESCOc1ncnc2c1NC(=O)CCS2=O
InChIInChI=1S/C8H9N3O3S/c1-14-7-6-8(10-4-9-7)15(13)3-2-5(12)11-6/h4H,2-3H2,1H3,(H,11,12)
InChIKeyKDPYRBDILKXKDN-UHFFFAOYSA-N
XLogP-0.06
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one?
The IUPAC name of 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one (CID 105357022) is 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one.
What is the SMILES notation for 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one?
The canonical SMILES for 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one is COc1ncnc2c1NC(=O)CCS2=O.
What is the InChIKey of 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one?
The InChIKey is KDPYRBDILKXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-14-7-6-8(10-4-9-7)15(13)3-2-5(12)11-6/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one?
4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one has a molecular weight of 227.24 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]thiazepin-6-one is sourced from PubChem (CID 105357022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).