methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H14Cl2N2O3S — CID 5233725

IUPACmethyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H14Cl2N2O3S/c1-8-14(16(22)23-2)15(21-17(25)20-8)13-6-5-12(24-13)10-7-9(18)3-4-11(10)19/h3-7,15H,1-2H3,(H2,20,21,25)
InChIKeyKYPOGQGOTPTITA-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.22
Rot. Bonds3

About methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5233725) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5233725
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Namemethyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H14Cl2N2O3S/c1-8-14(16(22)23-2)15(21-17(25)20-8)13-6-5-12(24-13)10-7-9(18)3-4-11(10)19/h3-7,15H,1-2H3,(H2,20,21,25)
InChIKeyKYPOGQGOTPTITA-UHFFFAOYSA-N
XLogP4.22
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5233725) is methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KYPOGQGOTPTITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-8-14(16(22)23-2)15(21-17(25)20-8)13-6-5-12(24-13)10-7-9(18)3-4-11(10)19/h3-7,15H,1-2H3,(H2,20,21,25).
What are the key properties of methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 397.28 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,5-dichlorophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).