[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C29H30N2O10S2 — CID 71966827

IUPAC[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](SC2=NC(=Cc3cccs3)C(=O)N2c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30N2O10S2/c1-15-8-10-20(11-9-15)31-27(36)22(13-21-7-6-12-42-21)30-29(31)43-28-26(40-19(5)35)25(39-18(4)34)24(38-17(3)33)23(41-28)14-37-16(2)32/h6-13,23-26,28H,14H2,1-5H3/t23?,24?,25?,26?,28-/m0/s1
InChIKeyLSCPZPAGQREMNA-WAKJXLRYSA-N
MW630.70 g/mol
LogP3.62
Rot. Bonds8

About [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 71966827) has the molecular formula C29H30N2O10S2 and a molecular weight of 630.70 g/mol. Its IUPAC name is [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID71966827
Molecular FormulaC29H30N2O10S2
Molecular Weight630.70 g/mol
Exact Mass630.13
IUPAC Name[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](SC2=NC(=Cc3cccs3)C(=O)N2c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30N2O10S2/c1-15-8-10-20(11-9-15)31-27(36)22(13-21-7-6-12-42-21)30-29(31)43-28-26(40-19(5)35)25(39-18(4)34)24(38-17(3)33)23(41-28)14-37-16(2)32/h6-13,23-26,28H,14H2,1-5H3/t23?,24?,25?,26?,28-/m0/s1
InChIKeyLSCPZPAGQREMNA-WAKJXLRYSA-N
XLogP3.62
TPSA147.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 71966827) is [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](SC2=NC(=Cc3cccs3)C(=O)N2c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is LSCPZPAGQREMNA-WAKJXLRYSA-N. The full InChI is InChI=1S/C29H30N2O10S2/c1-15-8-10-20(11-9-15)31-27(36)22(13-21-7-6-12-42-21)30-29(31)43-28-26(40-19(5)35)25(39-18(4)34)24(38-17(3)33)23(41-28)14-37-16(2)32/h6-13,23-26,28H,14H2,1-5H3/t23?,24?,25?,26?,28-/m0/s1.
What are the key properties of [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 630.70 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3,4,5-triacetyloxy-6-[1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).