ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23IN2O6S — CID 2982075

IUPACethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(I)c(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C19H23IN2O6S/c1-5-26-13-8-11(7-12(20)17(13)28-9-14(23)25-4)16-15(18(24)27-6-2)10(3)21-19(29)22-16/h7-8,16H,5-6,9H2,1-4H3,(H2,21,22,29)
InChIKeyCLDFFSCJTVJHOF-UHFFFAOYSA-N
MW534.37 g/mol
LogP2.60
Rot. Bonds8

About ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2982075) has the molecular formula C19H23IN2O6S and a molecular weight of 534.37 g/mol. Its IUPAC name is ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2982075
Molecular FormulaC19H23IN2O6S
Molecular Weight534.37 g/mol
Exact Mass534.03
IUPAC Nameethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(I)c(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C19H23IN2O6S/c1-5-26-13-8-11(7-12(20)17(13)28-9-14(23)25-4)16-15(18(24)27-6-2)10(3)21-19(29)22-16/h7-8,16H,5-6,9H2,1-4H3,(H2,21,22,29)
InChIKeyCLDFFSCJTVJHOF-UHFFFAOYSA-N
XLogP2.60
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2962522
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2947496
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366190
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 987028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2982075) is ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cc(I)c(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CLDFFSCJTVJHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O6S/c1-5-26-13-8-11(7-12(20)17(13)28-9-14(23)25-4)16-15(18(24)27-6-2)10(3)21-19(29)22-16/h7-8,16H,5-6,9H2,1-4H3,(H2,21,22,29).
What are the key properties of ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 534.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2982075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).