4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

C32H36N10O3S — CID 161348716

IUPAC4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCn4nc5ccccc5n4)CC3)ncnc2s1.O=C(O)CCCn1nc2ccccc2n1
InChIInChI=1S/C22H25N7OS.C10H11N3O2/c1-2-16-14-17-21(23-15-24-22(17)31-16)28-12-10-27(11-13-28)20(30)8-5-9-29-25-18-6-3-4-7-19(18)26-29;14-10(15)6-3-7-13-11-8-4-1-2-5-9(8)12-13/h3-4,6-7,14-15H,2,5,8-13H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyVNQOMXRZNKKRHD-UHFFFAOYSA-N
MW640.77 g/mol
LogP4.42
Rot. Bonds10

About 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 161348716) has the molecular formula C32H36N10O3S and a molecular weight of 640.77 g/mol. Its IUPAC name is 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID161348716
Molecular FormulaC32H36N10O3S
Molecular Weight640.77 g/mol
Exact Mass640.27
IUPAC Name4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCn4nc5ccccc5n4)CC3)ncnc2s1.O=C(O)CCCn1nc2ccccc2n1
InChIInChI=1S/C22H25N7OS.C10H11N3O2/c1-2-16-14-17-21(23-15-24-22(17)31-16)28-12-10-27(11-13-28)20(30)8-5-9-29-25-18-6-3-4-7-19(18)26-29;14-10(15)6-3-7-13-11-8-4-1-2-5-9(8)12-13/h3-4,6-7,14-15H,2,5,8-13H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyVNQOMXRZNKKRHD-UHFFFAOYSA-N
XLogP4.42
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 161348716) is 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCn4nc5ccccc5n4)CC3)ncnc2s1.O=C(O)CCCn1nc2ccccc2n1.
What is the InChIKey of 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is VNQOMXRZNKKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS.C10H11N3O2/c1-2-16-14-17-21(23-15-24-22(17)31-16)28-12-10-27(11-13-28)20(30)8-5-9-29-25-18-6-3-4-7-19(18)26-29;14-10(15)6-3-7-13-11-8-4-1-2-5-9(8)12-13/h3-4,6-7,14-15H,2,5,8-13H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15).
What are the key properties of 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 640.77 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 161348716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).