2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H29N3O2S2 — CID 7452256

IUPAC2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H29N3O2S2/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(26)22-18)19(24)25-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,26)/t18-/m0/s1
InChIKeyNARUAPWPTUUYLX-SFHVURJKSA-N
MW407.61 g/mol
LogP3.62
Rot. Bonds9

About 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7452256) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7452256
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H29N3O2S2/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(26)22-18)19(24)25-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,26)/t18-/m0/s1
InChIKeyNARUAPWPTUUYLX-SFHVURJKSA-N
XLogP3.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3590463
2-ethylsulfanylethyl (4R)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115431
2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634
2-ethylsulfanylethyl 4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103190
pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090145
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
2-ethylsulfanylethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088756
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7117237
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7452256) is 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NARUAPWPTUUYLX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-5-23(6-2)16-10-8-15(9-11-16)18-17(14(4)21-20(26)22-18)19(24)25-12-13-27-7-3/h8-11,18H,5-7,12-13H2,1-4H3,(H2,21,22,26)/t18-/m0/s1.
What are the key properties of 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.61 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7452256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).