2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C19H25N3O10S3 — CID 22902019

IUPAC2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCCNC1CN(c2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H19N3O4S3.C4H6O6/c1-2-8-17-13-10-18(11-6-4-3-5-7-11)25(21,22)15-12(13)9-14(23-15)24(16,19)20;5-1(3(7)8)2(6)4(9)10/h3-7,9,13,17H,2,8,10H2,1H3,(H2,16,19,20);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySSKXGIQUJFNVOV-UHFFFAOYSA-N
MW551.62 g/mol
LogP-0.48
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 22902019) has the molecular formula C19H25N3O10S3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID22902019
Molecular FormulaC19H25N3O10S3
Molecular Weight551.62 g/mol
Exact Mass551.07
IUPAC Name2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCCNC1CN(c2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H19N3O4S3.C4H6O6/c1-2-8-17-13-10-18(11-6-4-3-5-7-11)25(21,22)15-12(13)9-14(23-15)24(16,19)20;5-1(3(7)8)2(6)4(9)10/h3-7,9,13,17H,2,8,10H2,1H3,(H2,16,19,20);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySSKXGIQUJFNVOV-UHFFFAOYSA-N
XLogP-0.48
TPSA224.63 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 22902019) is 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCCNC1CN(c2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is SSKXGIQUJFNVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S3.C4H6O6/c1-2-8-17-13-10-18(11-6-4-3-5-7-11)25(21,22)15-12(13)9-14(23-15)24(16,19)20;5-1(3(7)8)2(6)4(9)10/h3-7,9,13,17H,2,8,10H2,1H3,(H2,16,19,20);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 551.62 g/mol, XLogP of -0.48, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;1,1-dioxo-2-phenyl-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 22902019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).