ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22ClN3O5S — CID 164827677

IUPACethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)/C=C/c2ccncc2)c(OC)c1
InChIInChI=1S/C23H22ClN3O5S/c1-4-31-22(29)19-13(2)26-23(33)27-20(19)15-11-16(24)21(17(12-15)30-3)32-18(28)6-5-14-7-9-25-10-8-14/h5-12,20H,4H2,1-3H3,(H2,26,27,33)/b6-5+
InChIKeyGTODEEFGEMPMTM-AATRIKPKSA-N
MW487.97 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 164827677) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID164827677
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Nameethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)/C=C/c2ccncc2)c(OC)c1
InChIInChI=1S/C23H22ClN3O5S/c1-4-31-22(29)19-13(2)26-23(33)27-20(19)15-11-16(24)21(17(12-15)30-3)32-18(28)6-5-14-7-9-25-10-8-14/h5-12,20H,4H2,1-3H3,(H2,26,27,33)/b6-5+
InChIKeyGTODEEFGEMPMTM-AATRIKPKSA-N
XLogP3.72
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 164827677) is ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cc(Cl)c(OC(=O)/C=C/c2ccncc2)c(OC)c1.
What is the InChIKey of ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GTODEEFGEMPMTM-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-4-31-22(29)19-13(2)26-23(33)27-20(19)15-11-16(24)21(17(12-15)30-3)32-18(28)6-5-14-7-9-25-10-8-14/h5-12,20H,4H2,1-3H3,(H2,26,27,33)/b6-5+.
What are the key properties of ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.97 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-5-methoxy-4-[(E)-3-pyridin-4-ylprop-2-enoyl]oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 164827677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).