methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate

C17H20N4O2S — CID 90730939

IUPACmethyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCC/C=N/C(C)=C(C)c1ccnc(Nc2csc(C(=O)OC)c2)n1
InChIInChI=1S/C17H20N4O2S/c1-5-7-18-12(3)11(2)14-6-8-19-17(21-14)20-13-9-15(24-10-13)16(22)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b12-11?,18-7+
InChIKeyIIVNBTCEDCOJPO-RUHBZJIKSA-N
MW344.44 g/mol
LogP4.30
Rot. Bonds6

About methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate

methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 90730939) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate
PubChem CID90730939
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Namemethyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCC/C=N/C(C)=C(C)c1ccnc(Nc2csc(C(=O)OC)c2)n1
InChIInChI=1S/C17H20N4O2S/c1-5-7-18-12(3)11(2)14-6-8-19-17(21-14)20-13-9-15(24-10-13)16(22)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b12-11?,18-7+
InChIKeyIIVNBTCEDCOJPO-RUHBZJIKSA-N
XLogP4.30
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 90730939) is methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate is CC/C=N/C(C)=C(C)c1ccnc(Nc2csc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is IIVNBTCEDCOJPO-RUHBZJIKSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-5-7-18-12(3)11(2)14-6-8-19-17(21-14)20-13-9-15(24-10-13)16(22)23-4/h6-10H,5H2,1-4H3,(H,19,20,21)/b12-11?,18-7+.
What are the key properties of methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(propylideneamino)but-2-en-2-yl]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 90730939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).