3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C19H20N4O4S — CID 9010688

IUPAC3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20N4O4S/c1-12-9-16(13(2)23(12)14-7-8-28(26,27)11-14)18(24)10-22-19(25)15-5-3-4-6-17(15)20-21-22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMHTLVRSDKDSEFH-AWEZNQCLSA-N
MW400.46 g/mol
LogP1.45
Rot. Bonds4

About 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 9010688) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID9010688
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20N4O4S/c1-12-9-16(13(2)23(12)14-7-8-28(26,27)11-14)18(24)10-22-19(25)15-5-3-4-6-17(15)20-21-22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMHTLVRSDKDSEFH-AWEZNQCLSA-N
XLogP1.45
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 9010688) is 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MHTLVRSDKDSEFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-9-16(13(2)23(12)14-7-8-28(26,27)11-14)18(24)10-22-19(25)15-5-3-4-6-17(15)20-21-22/h3-6,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 400.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9010688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).