ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C30H36N2O5S — CID 21211785

IUPACethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)/C(C)=C/c2ccccc2OC(C)C)C1c1ccccc1OC(C)C
InChIInChI=1S/C30H36N2O5S/c1-8-35-29(34)26-21(7)31-30(38)32(27(26)23-14-10-12-16-25(23)37-19(4)5)28(33)20(6)17-22-13-9-11-15-24(22)36-18(2)3/h9-19,27H,8H2,1-7H3,(H,31,38)/b20-17+
InChIKeyFOOHBTVBLVDBPR-LVZFUZTISA-N
MW536.69 g/mol
LogP5.96
Rot. Bonds9

About ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 21211785) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID21211785
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Nameethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)/C(C)=C/c2ccccc2OC(C)C)C1c1ccccc1OC(C)C
InChIInChI=1S/C30H36N2O5S/c1-8-35-29(34)26-21(7)31-30(38)32(27(26)23-14-10-12-16-25(23)37-19(4)5)28(33)20(6)17-22-13-9-11-15-24(22)36-18(2)3/h9-19,27H,8H2,1-7H3,(H,31,38)/b20-17+
InChIKeyFOOHBTVBLVDBPR-LVZFUZTISA-N
XLogP5.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 21211785) is ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)/C(C)=C/c2ccccc2OC(C)C)C1c1ccccc1OC(C)C.
What is the InChIKey of ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FOOHBTVBLVDBPR-LVZFUZTISA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-8-35-29(34)26-21(7)31-30(38)32(27(26)23-14-10-12-16-25(23)37-19(4)5)28(33)20(6)17-22-13-9-11-15-24(22)36-18(2)3/h9-19,27H,8H2,1-7H3,(H,31,38)/b20-17+.
What are the key properties of ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 536.69 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-[(E)-2-methyl-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 21211785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).