dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H28N2O8S2 — CID 46227420

IUPACdibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])sc1C1C(C(=O)OCc2ccccc2)=C(C)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O8S2/c1-18-25(29(34)39-15-20-10-6-4-7-11-20)27(28-22(41-17-24(33)38-3)14-23(42-28)32(36)37)26(19(2)31-18)30(35)40-16-21-12-8-5-9-13-21/h4-14,27,31H,15-17H2,1-3H3
InChIKeyBKRBDYHJIRKZRI-UHFFFAOYSA-N
MW608.69 g/mol
LogP5.64
Rot. Bonds11

About dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227420) has the molecular formula C30H28N2O8S2 and a molecular weight of 608.69 g/mol. Its IUPAC name is dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227420
Molecular FormulaC30H28N2O8S2
Molecular Weight608.69 g/mol
Exact Mass608.13
IUPAC Namedibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])sc1C1C(C(=O)OCc2ccccc2)=C(C)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O8S2/c1-18-25(29(34)39-15-20-10-6-4-7-11-20)27(28-22(41-17-24(33)38-3)14-23(42-28)32(36)37)26(19(2)31-18)30(35)40-16-21-12-8-5-9-13-21/h4-14,27,31H,15-17H2,1-3H3
InChIKeyBKRBDYHJIRKZRI-UHFFFAOYSA-N
XLogP5.64
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227420) is dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)CSc1cc([N+](=O)[O-])sc1C1C(C(=O)OCc2ccccc2)=C(C)NC(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BKRBDYHJIRKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8S2/c1-18-25(29(34)39-15-20-10-6-4-7-11-20)27(28-22(41-17-24(33)38-3)14-23(42-28)32(36)37)26(19(2)31-18)30(35)40-16-21-12-8-5-9-13-21/h4-14,27,31H,15-17H2,1-3H3.
What are the key properties of dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 608.69 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[3-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrothiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).