ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C19H24N2O5S — CID 51929900

IUPACethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)N[C@@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H24N2O5S/c1-5-7-21-11(3)15(18(22)24-6-2)16(20-19(21)27)12-8-13(23-4)17-14(9-12)25-10-26-17/h8-9,16H,5-7,10H2,1-4H3,(H,20,27)/t16-/m0/s1
InChIKeyCSISAMZXKOUCJD-INIZCTEOSA-N
MW392.48 g/mol
LogP2.90
Rot. Bonds6

About ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 51929900) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID51929900
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)N[C@@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H24N2O5S/c1-5-7-21-11(3)15(18(22)24-6-2)16(20-19(21)27)12-8-13(23-4)17-14(9-12)25-10-26-17/h8-9,16H,5-7,10H2,1-4H3,(H,20,27)/t16-/m0/s1
InChIKeyCSISAMZXKOUCJD-INIZCTEOSA-N
XLogP2.90
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 51325748
methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42935286
ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615315
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 26435442
1-[6-(3-methoxy-5-nitro-4-propoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528130
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 51929905
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
CID 8864746

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 51929900) is ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=S)N[C@@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CSISAMZXKOUCJD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-7-21-11(3)15(18(22)24-6-2)16(20-19(21)27)12-8-13(23-4)17-14(9-12)25-10-26-17/h8-9,16H,5-7,10H2,1-4H3,(H,20,27)/t16-/m0/s1.
What are the key properties of ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 51929900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).