(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

C51H58N4O18S6 — CID 159956861

About (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

(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 (PubChem CID 159956861) has the molecular formula C51H58N4O18S6 and a molecular weight of 1207.44 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159956861
• Molecular Formula: C51H58N4O18S6
• Molecular Weight: 1207.44 g/mol
• Exact Mass: 1206.21
• IUPAC Name: (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
• SMILES: CC(=O)Oc1ccccc1/C=C/C(=O)O.CCN(C(=O)/C=C/c1ccccc1OC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)/C=C/c1ccccc1O
• InChI: InChI=1S/C21H24N2O7S3.C11H10O4.C10H16N2O4S3.C9H8O3/c1-4-23(19(25)10-9-15-7-5-6-8-18(15)30-14(3)24)17-11-13(2)32(26,27)21-16(17)12-20(31-21)33(22,28)29;1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14;1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;10-8-4-2-1-3-7(8)5-6-9(11)12/h5-10,12-13,17H,4,11H2,1-3H3,(H2,22,28,29);2-7H,1H3,(H,13,14);5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-6,10H,(H,11,12)/b10-9+;7-6+;;6-5+/t13-,17-;;6-,8-;/m0.0./s1
• InChIKey: OCVCSPWTUFLOPX-CCAFTJDMSA-N
• XLogP: 6.30
• TPSA: 368.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.44
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)Oc1ccccc1/C=C/C(=O)O.CCN(C(=O)/C=C/c1ccccc1OC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.O=C(O)/C=C/c1ccccc1O.

What is the InChIKey of (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?

The InChIKey is OCVCSPWTUFLOPX-CCAFTJDMSA-N. The full InChI is InChI=1S/C21H24N2O7S3.C11H10O4.C10H16N2O4S3.C9H8O3/c1-4-23(19(25)10-9-15-7-5-6-8-18(15)30-14(3)24)17-11-13(2)32(26,27)21-16(17)12-20(31-21)33(22,28)29;1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14;1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;10-8-4-2-1-3-7(8)5-6-9(11)12/h5-10,12-13,17H,4,11H2,1-3H3,(H2,22,28,29);2-7H,1H3,(H,13,14);5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-6,10H,(H,11,12)/b10-9+;7-6+;;6-5+/t13-,17-;;6-,8-;/m0.0./s1.

What are the key properties of (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?

(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 has a molecular weight of 1207.44 g/mol, XLogP of 6.30, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).