3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C19H26N6O4S — CID 45487843

IUPAC3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)O)nc3sc(CC)cc23)CC1
InChIInChI=1S/C19H26N6O4S/c1-3-12-11-13-16(25-9-7-24(8-10-25)14(26)4-2)21-18(22-17(13)30-12)23-19(29)20-6-5-15(27)28/h11H,3-10H2,1-2H3,(H,27,28)(H2,20,21,22,23,29)
InChIKeyDEHSHCYDLUOWSD-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.91
Rot. Bonds7

About 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487843) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487843
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)O)nc3sc(CC)cc23)CC1
InChIInChI=1S/C19H26N6O4S/c1-3-12-11-13-16(25-9-7-24(8-10-25)14(26)4-2)21-18(22-17(13)30-12)23-19(29)20-6-5-15(27)28/h11H,3-10H2,1-2H3,(H,27,28)(H2,20,21,22,23,29)
InChIKeyDEHSHCYDLUOWSD-UHFFFAOYSA-N
XLogP1.91
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487843) is 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)O)nc3sc(CC)cc23)CC1.
What is the InChIKey of 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is DEHSHCYDLUOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-3-12-11-13-16(25-9-7-24(8-10-25)14(26)4-2)21-18(22-17(13)30-12)23-19(29)20-6-5-15(27)28/h11H,3-10H2,1-2H3,(H,27,28)(H2,20,21,22,23,29).
What are the key properties of 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 434.52 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-4-(4-propanoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).