4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

C20H15Cl2N3O4S — CID 174146239

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OC(=O)C=Cc3ccnc(Cl)c3)c(Cl)c2)NC(=S)N1
InChIInChI=1S/C20H15Cl2N3O4S/c1-10-17(19(27)28)18(25-20(30)24-10)12-3-4-14(13(21)9-12)29-16(26)5-2-11-6-7-23-15(22)8-11/h2-9,18H,1H3,(H,27,28)(H2,24,25,30)
InChIKeyCKUHWAOPXQUZJN-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.88
Rot. Bonds5

About 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 174146239) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID174146239
Molecular FormulaC20H15Cl2N3O4S
Molecular Weight464.33 g/mol
Exact Mass463.02
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OC(=O)C=Cc3ccnc(Cl)c3)c(Cl)c2)NC(=S)N1
InChIInChI=1S/C20H15Cl2N3O4S/c1-10-17(19(27)28)18(25-20(30)24-10)12-3-4-14(13(21)9-12)29-16(26)5-2-11-6-7-23-15(22)8-11/h2-9,18H,1H3,(H,27,28)(H2,24,25,30)
InChIKeyCKUHWAOPXQUZJN-UHFFFAOYSA-N
XLogP3.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (CID 174146239) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(OC(=O)C=Cc3ccnc(Cl)c3)c(Cl)c2)NC(=S)N1.
What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CKUHWAOPXQUZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c1-10-17(19(27)28)18(25-20(30)24-10)12-3-4-14(13(21)9-12)29-16(26)5-2-11-6-7-23-15(22)8-11/h2-9,18H,1H3,(H,27,28)(H2,24,25,30).
What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 464.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)prop-2-enoyloxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).