methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate

C18H22N6O4S — CID 17375380

IUPACmethyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C18H22N6O4S/c1-11-13(17(27)28-2)16(29-14(11)15(19)26)22-12(25)10-23-6-8-24(9-7-23)18-20-4-3-5-21-18/h3-5H,6-10H2,1-2H3,(H2,19,26)(H,22,25)
InChIKeyKZTHAVHWJFQNQM-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.49
Rot. Bonds6

About methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate

methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 17375380) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID17375380
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C18H22N6O4S/c1-11-13(17(27)28-2)16(29-14(11)15(19)26)22-12(25)10-23-6-8-24(9-7-23)18-20-4-3-5-21-18/h3-5H,6-10H2,1-2H3,(H2,19,26)(H,22,25)
InChIKeyKZTHAVHWJFQNQM-UHFFFAOYSA-N
XLogP0.49
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 17375380) is methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KZTHAVHWJFQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-11-13(17(27)28-2)16(29-14(11)15(19)26)22-12(25)10-23-6-8-24(9-7-23)18-20-4-3-5-21-18/h3-5H,6-10H2,1-2H3,(H2,19,26)(H,22,25).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17375380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).