ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21ClN2O4S — CID 26366188

IUPACethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C21H21ClN2O4S/c1-4-28-20(25)17-18(12-8-6-5-7-9-12)23-21(29)24-19(17)13-10-15(26-2)16(27-3)11-14(13)22/h5-11,19H,4H2,1-3H3,(H2,23,24,29)/t19-/m1/s1
InChIKeyLPACSARIQFCCLV-LJQANCHMSA-N
MW432.93 g/mol
LogP3.85
Rot. Bonds6

About ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 26366188) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID26366188
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Nameethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C21H21ClN2O4S/c1-4-28-20(25)17-18(12-8-6-5-7-9-12)23-21(29)24-19(17)13-10-15(26-2)16(27-3)11-14(13)22/h5-11,19H,4H2,1-3H3,(H2,23,24,29)/t19-/m1/s1
InChIKeyLPACSARIQFCCLV-LJQANCHMSA-N
XLogP3.85
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 26366188) is ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OC)c(OC)cc1Cl.
What is the InChIKey of ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LPACSARIQFCCLV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-4-28-20(25)17-18(12-8-6-5-7-9-12)23-21(29)24-19(17)13-10-15(26-2)16(27-3)11-14(13)22/h5-11,19H,4H2,1-3H3,(H2,23,24,29)/t19-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 26366188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).