2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O6S2 — CID 41300792

IUPAC2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H24N2O6S2/c1-4-28-16-12-14(7-8-15(16)30-20(25)17-6-5-11-32-17)19-18(13(2)23-22(31)24-19)21(26)29-10-9-27-3/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,23,24,31)/t19-/m1/s1
InChIKeyVBGYUSKTGZIWBI-LJQANCHMSA-N
MW476.58 g/mol
LogP3.35
Rot. Bonds9

About 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41300792) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41300792
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H24N2O6S2/c1-4-28-16-12-14(7-8-15(16)30-20(25)17-6-5-11-32-17)19-18(13(2)23-22(31)24-19)21(26)29-10-9-27-3/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,23,24,31)/t19-/m1/s1
InChIKeyVBGYUSKTGZIWBI-LJQANCHMSA-N
XLogP3.35
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27308247
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
prop-2-enyl (4R)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576124
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
2-methoxyethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872034
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41300792) is 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OC(=O)c1cccs1.
What is the InChIKey of 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VBGYUSKTGZIWBI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-4-28-16-12-14(7-8-15(16)30-20(25)17-6-5-11-32-17)19-18(13(2)23-22(31)24-19)21(26)29-10-9-27-3/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,23,24,31)/t19-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41300792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).