2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid

C10H12N4O5S — CID 175553293

IUPAC2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid
SMILESCSc1nc2c(c(=O)[nH]1)N(C(=O)O)CCN(C(=O)O)C2
InChIInChI=1S/C10H12N4O5S/c1-20-8-11-5-4-13(9(16)17)2-3-14(10(18)19)6(5)7(15)12-8/h2-4H2,1H3,(H,16,17)(H,18,19)(H,11,12,15)
InChIKeySYZTWJQCCHYKSN-UHFFFAOYSA-N
MW300.30 g/mol
LogP0.47
Rot. Bonds1

About 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid

2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid (PubChem CID 175553293) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid
PubChem CID175553293
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid
SMILESCSc1nc2c(c(=O)[nH]1)N(C(=O)O)CCN(C(=O)O)C2
InChIInChI=1S/C10H12N4O5S/c1-20-8-11-5-4-13(9(16)17)2-3-14(10(18)19)6(5)7(15)12-8/h2-4H2,1H3,(H,16,17)(H,18,19)(H,11,12,15)
InChIKeySYZTWJQCCHYKSN-UHFFFAOYSA-N
XLogP0.47
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid (CID 175553293) is 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid is CSc1nc2c(c(=O)[nH]1)N(C(=O)O)CCN(C(=O)O)C2.
What is the InChIKey of 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid?
The InChIKey is SYZTWJQCCHYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5S/c1-20-8-11-5-4-13(9(16)17)2-3-14(10(18)19)6(5)7(15)12-8/h2-4H2,1H3,(H,16,17)(H,18,19)(H,11,12,15).
What are the key properties of 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid?
2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylic acid is sourced from PubChem (CID 175553293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).