(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C14H20N2O8S3 — CID 171380830

IUPAC(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H16N2O4S3.C4H4O4/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;5-3(6)1-2-4(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t6-,8-;/m1./s1
InChIKeyBWNVRFMDHAMJFT-OQPYJVJISA-N
MW440.52 g/mol
LogP0.32
Rot. Bonds5

About (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 171380830) has the molecular formula C14H20N2O8S3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID171380830
Molecular FormulaC14H20N2O8S3
Molecular Weight440.52 g/mol
Exact Mass440.04
IUPAC Name(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H16N2O4S3.C4H4O4/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;5-3(6)1-2-4(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t6-,8-;/m1./s1
InChIKeyBWNVRFMDHAMJFT-OQPYJVJISA-N
XLogP0.32
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide);4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;methane;hydrochloride;hydroiodide
CID 158330507
N-[(4R,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide
CID 10065740
(4S,6S)-4-(ethylamino)-N-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 171381783
(4R,6S)-6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentadeuterioethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 171381875
(4R,6R)-4-(ethylamino)-7,7-dioxo-6-prop-2-enyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67917732
6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90866714
(6S)-4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 72720701
(E)-3-(2-acetyloxyphenyl)prop-2-enoic acid;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;[2-[(E)-3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxoprop-1-enyl]phenyl] acetate;(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 159956861
(4S,6S)-4,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-6H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 171391656
4-(ethylamino)-6-(2-hydroxyethoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 67692893
[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate
CID 158809440
(4S,6S)-3,5,5-trideuterio-4-(ethylamino)-6-methyl-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
CID 46211834

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 171380830) is (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is BWNVRFMDHAMJFT-OQPYJVJISA-N. The full InChI is InChI=1S/C10H16N2O4S3.C4H4O4/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;5-3(6)1-2-4(7)8/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t6-,8-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 440.52 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 171380830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).