oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone

C37H40N2O10S — CID 76900321

IUPACoxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(OCN2CCCCC2)cc1)c1c(-c2ccc(CCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C33H36N2O2S.2C2H2O4/c36-32(26-14-16-28(17-15-26)37-24-35-21-4-1-5-22-35)31-29-8-2-3-9-30(29)38-33(31)27-12-10-25(11-13-27)18-23-34-19-6-7-20-34;2*3-1(4)2(5)6/h2-3,8-17H,1,4-7,18-24H2;2*(H,3,4)(H,5,6)
InChIKeySYVSMJGCMCBHQA-UHFFFAOYSA-N
MW704.80 g/mol
LogP5.57
Rot. Bonds9

About oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone

oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 76900321) has the molecular formula C37H40N2O10S and a molecular weight of 704.80 g/mol. Its IUPAC name is oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone
PubChem CID76900321
Molecular FormulaC37H40N2O10S
Molecular Weight704.80 g/mol
Exact Mass704.24
IUPAC Nameoxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(OCN2CCCCC2)cc1)c1c(-c2ccc(CCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C33H36N2O2S.2C2H2O4/c36-32(26-14-16-28(17-15-26)37-24-35-21-4-1-5-22-35)31-29-8-2-3-9-30(29)38-33(31)27-12-10-25(11-13-27)18-23-34-19-6-7-20-34;2*3-1(4)2(5)6/h2-3,8-17H,1,4-7,18-24H2;2*(H,3,4)(H,5,6)
InChIKeySYVSMJGCMCBHQA-UHFFFAOYSA-N
XLogP5.57
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
oxalic acid;1-[(2R)-1-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-3-carbonyl]phenoxy]propan-2-yl]pyrrolidin-2-one
CID 22949460
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
CID 57261606
N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 22001246

Frequently Asked Questions

What is the IUPAC name of oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone (CID 76900321) is oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(OCN2CCCCC2)cc1)c1c(-c2ccc(CCN3CCCC3)cc2)sc2ccccc12.
What is the InChIKey of oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is SYVSMJGCMCBHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2S.2C2H2O4/c36-32(26-14-16-28(17-15-26)37-24-35-21-4-1-5-22-35)31-29-8-2-3-9-30(29)38-33(31)27-12-10-25(11-13-27)18-23-34-19-6-7-20-34;2*3-1(4)2(5)6/h2-3,8-17H,1,4-7,18-24H2;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone?
oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 704.80 g/mol, XLogP of 5.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 76900321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).