2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

C20H21N5O7S2 — CID 11179699

IUPAC2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILES[H]/N=C(\N)Sc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIInChI=1S/C20H21N5O7S2/c1-11(26)32-9-6-25-18(27)15-13-10-12(34(29,30)24-4-7-31-8-5-24)2-3-14(13)23-17(33-20(21)22)16(15)19(25)28/h2-3,10H,4-9H2,1H3,(H3,21,22)
InChIKeyDZTYPAPRGHQFAY-UHFFFAOYSA-N
MW507.55 g/mol
LogP0.40
Rot. Bonds6

About 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (PubChem CID 11179699) has the molecular formula C20H21N5O7S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
PubChem CID11179699
Molecular FormulaC20H21N5O7S2
Molecular Weight507.55 g/mol
Exact Mass507.09
IUPAC Name2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILES[H]/N=C(\N)Sc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIInChI=1S/C20H21N5O7S2/c1-11(26)32-9-6-25-18(27)15-13-10-12(34(29,30)24-4-7-31-8-5-24)2-3-14(13)23-17(33-20(21)22)16(15)19(25)28/h2-3,10H,4-9H2,1H3,(H3,21,22)
InChIKeyDZTYPAPRGHQFAY-UHFFFAOYSA-N
XLogP0.40
TPSA173.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The IUPAC name of 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (CID 11179699) is 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.
What is the SMILES notation for 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The canonical SMILES for 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is [H]/N=C(\N)Sc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O.
What is the InChIKey of 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The InChIKey is DZTYPAPRGHQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O7S2/c1-11(26)32-9-6-25-18(27)15-13-10-12(34(29,30)24-4-7-31-8-5-24)2-3-14(13)23-17(33-20(21)22)16(15)19(25)28/h2-3,10H,4-9H2,1H3,(H3,21,22).
What are the key properties of 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate has a molecular weight of 507.55 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylsulfanyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is sourced from PubChem (CID 11179699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).