3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C18H24N6O4S — CID 45487844

IUPAC3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(C)=O)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C18H24N6O4S/c1-3-12-10-13-15(24-8-6-23(7-9-24)11(2)25)20-17(21-16(13)29-12)22-18(28)19-5-4-14(26)27/h10H,3-9H2,1-2H3,(H,26,27)(H2,19,20,21,22,28)
InChIKeyXXVXJUPOACTESZ-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.52
Rot. Bonds6

About 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487844) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487844
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(C)=O)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C18H24N6O4S/c1-3-12-10-13-15(24-8-6-23(7-9-24)11(2)25)20-17(21-16(13)29-12)22-18(28)19-5-4-14(26)27/h10H,3-9H2,1-2H3,(H,26,27)(H2,19,20,21,22,28)
InChIKeyXXVXJUPOACTESZ-UHFFFAOYSA-N
XLogP1.52
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487844) is 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(C)=O)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is XXVXJUPOACTESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-3-12-10-13-15(24-8-6-23(7-9-24)11(2)25)20-17(21-16(13)29-12)22-18(28)19-5-4-14(26)27/h10H,3-9H2,1-2H3,(H,26,27)(H2,19,20,21,22,28).
What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 420.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).