4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride

C15H22ClN3O6S2 — CID 159097216

IUPAC4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1(=O)=O.[H][2H]
InChIInChI=1S/C15H20ClN3O6S2.H2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21;/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22);1H/t15-;/m0./s1/i;1+1
InChIKeyKCUXPGQCHSPPCU-ITVUYPEASA-N
MW440.95 g/mol
LogP2.72
Rot. Bonds2

About 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride

4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride (PubChem CID 159097216) has the molecular formula C15H22ClN3O6S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride.

Molecular Properties

Compound Name4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride
PubChem CID159097216
Molecular FormulaC15H22ClN3O6S2
Molecular Weight440.95 g/mol
Exact Mass440.07
IUPAC Name4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1(=O)=O.[H][2H]
InChIInChI=1S/C15H20ClN3O6S2.H2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21;/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22);1H/t15-;/m0./s1/i;1+1
InChIKeyKCUXPGQCHSPPCU-ITVUYPEASA-N
XLogP2.72
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride?
The IUPAC name of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride (CID 159097216) is 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride.
What is the SMILES notation for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride?
The canonical SMILES for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)O)cc2Cl)CS1(=O)=O.[H][2H].
What is the InChIKey of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride?
The InChIKey is KCUXPGQCHSPPCU-ITVUYPEASA-N. The full InChI is InChI=1S/C15H20ClN3O6S2.H2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21;/h6H,7H2,1-5H3,(H,20,21)(H,17,18,22);1H/t15-;/m0./s1/i;1+1.
What are the key properties of 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride?
4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride has a molecular weight of 440.95 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophene-2-carboxylic acid;deuterium monohydride is sourced from PubChem (CID 159097216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).