ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate

C30H26Cl2O5S2 — CID 44633835

IUPACethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(C)cc3)S2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C30H26Cl2O5S2/c1-3-37-30(34)29-25(19-8-12-21(31)13-9-19)27-23(16-24(38-27)18-6-4-17(2)5-7-18)28(39(29,35)36)26(33)20-10-14-22(32)15-11-20/h4-15,24-25,28-29H,3,16H2,1-2H3/t24-,25-,28-,29-/m1/s1
InChIKeyCARGNKKDXMFLPC-WPUBFDFZSA-N
MW601.57 g/mol
LogP7.13
Rot. Bonds6

About ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate

ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate (PubChem CID 44633835) has the molecular formula C30H26Cl2O5S2 and a molecular weight of 601.57 g/mol. Its IUPAC name is ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate
PubChem CID44633835
Molecular FormulaC30H26Cl2O5S2
Molecular Weight601.57 g/mol
Exact Mass600.06
IUPAC Nameethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(C)cc3)S2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C30H26Cl2O5S2/c1-3-37-30(34)29-25(19-8-12-21(31)13-9-19)27-23(16-24(38-27)18-6-4-17(2)5-7-18)28(39(29,35)36)26(33)20-10-14-22(32)15-11-20/h4-15,24-25,28-29H,3,16H2,1-2H3/t24-,25-,28-,29-/m1/s1
InChIKeyCARGNKKDXMFLPC-WPUBFDFZSA-N
XLogP7.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate?
The IUPAC name of ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate (CID 44633835) is ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate.
What is the SMILES notation for ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate?
The canonical SMILES for ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(C)cc3)S2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate?
The InChIKey is CARGNKKDXMFLPC-WPUBFDFZSA-N. The full InChI is InChI=1S/C30H26Cl2O5S2/c1-3-37-30(34)29-25(19-8-12-21(31)13-9-19)27-23(16-24(38-27)18-6-4-17(2)5-7-18)28(39(29,35)36)26(33)20-10-14-22(32)15-11-20/h4-15,24-25,28-29H,3,16H2,1-2H3/t24-,25-,28-,29-/m1/s1.
What are the key properties of ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate?
ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate is sourced from PubChem (CID 44633835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).