5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride

C33H40ClN3O5S — CID 70155027

IUPAC5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCn1c(=O)c2sccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C33H39N3O5S.ClH/c37-29(38)15-7-8-21-36-32(39)31-28(18-24-42-31)35(33(36)40)20-10-9-19-34-22-16-27(17-23-34)41-30(25-11-3-1-4-12-25)26-13-5-2-6-14-26;/h1-6,11-14,18,24,27,30H,7-10,15-17,19-23H2,(H,37,38);1H
InChIKeyZBFXFNGGQGVSNK-UHFFFAOYSA-N
MW626.22 g/mol
LogP5.95
Rot. Bonds14

About 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride

5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride (PubChem CID 70155027) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
PubChem CID70155027
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCn1c(=O)c2sccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C33H39N3O5S.ClH/c37-29(38)15-7-8-21-36-32(39)31-28(18-24-42-31)35(33(36)40)20-10-9-19-34-22-16-27(17-23-34)41-30(25-11-3-1-4-12-25)26-13-5-2-6-14-26;/h1-6,11-14,18,24,27,30H,7-10,15-17,19-23H2,(H,37,38);1H
InChIKeyZBFXFNGGQGVSNK-UHFFFAOYSA-N
XLogP5.95
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride?
The IUPAC name of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride (CID 70155027) is 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride is Cl.O=C(O)CCCCn1c(=O)c2sccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride?
The InChIKey is ZBFXFNGGQGVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S.ClH/c37-29(38)15-7-8-21-36-32(39)31-28(18-24-42-31)35(33(36)40)20-10-9-19-34-22-16-27(17-23-34)41-30(25-11-3-1-4-12-25)26-13-5-2-6-14-26;/h1-6,11-14,18,24,27,30H,7-10,15-17,19-23H2,(H,37,38);1H.
What are the key properties of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride?
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride has a molecular weight of 626.22 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 70155027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).