ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H23N3O5S — CID 4015828

IUPACethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23N3O5S/c1-4-29-22(28)19-13(2)26(3)23(32)25-20(19)14-6-5-7-16(10-14)24-21(27)15-8-9-17-18(11-15)31-12-30-17/h5-11,20H,4,12H2,1-3H3,(H,24,27)(H,25,32)
InChIKeyJABOAYHRBUMVBE-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.37
Rot. Bonds5

About ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4015828) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4015828
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23N3O5S/c1-4-29-22(28)19-13(2)26(3)23(32)25-20(19)14-6-5-7-16(10-14)24-21(27)15-8-9-17-18(11-15)31-12-30-17/h5-11,20H,4,12H2,1-3H3,(H,24,27)(H,25,32)
InChIKeyJABOAYHRBUMVBE-UHFFFAOYSA-N
XLogP3.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3355287
methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660134
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661212
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4015828) is ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JABOAYHRBUMVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-4-29-22(28)19-13(2)26(3)23(32)25-20(19)14-6-5-7-16(10-14)24-21(27)15-8-9-17-18(11-15)31-12-30-17/h5-11,20H,4,12H2,1-3H3,(H,24,27)(H,25,32).
What are the key properties of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4015828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).