oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

C19H19NO4S2 — CID 45489122

IUPACoxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.C2H2O4/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;3-1(4)2(5)6/h1-4,7,10,18H,5-6,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyXPJBOFYXEIQCPJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.69
Rot. Bonds

About oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (PubChem CID 45489122) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.

Molecular Properties

Compound Nameoxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
PubChem CID45489122
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Nameoxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.C2H2O4/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;3-1(4)2(5)6/h1-4,7,10,18H,5-6,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyXPJBOFYXEIQCPJ-UHFFFAOYSA-N
XLogP3.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
CID 15945717
4-thieno[2,3-c][2]benzothiepin-4(9H)-ylidenepiperidine
CID 826462
Piperidine, 1-(1-methyl-3,3-di-2-thienylpropyl)-, ethanedioate (1:1)
CID 113853
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Piperidine, 4-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-1-methyl-, (+-)-, (Z)-2-butenedioate (1:1)
CID 6449463
4-(9,10-Dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidinium hydrogen maleate
CID 6439699
IBD-78 acetate, (Z)-
CID 118796429
IBD-78 acetate, (E)-
CID 118796467
(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
CID 139595058
4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride
CID 18187417
(E)-3-(2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl)prop-2-enoic acid
CID 68489732
3-(2-Piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl)prop-2-enoic acid
CID 68489733

Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The IUPAC name of oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (CID 45489122) is oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.
What is the SMILES notation for oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The canonical SMILES for oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is O=C(O)C(=O)O.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1.
What is the InChIKey of oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The InChIKey is XPJBOFYXEIQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2.C2H2O4/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12;3-1(4)2(5)6/h1-4,7,10,18H,5-6,8-9,11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine has a molecular weight of 389.50 g/mol, XLogP of 3.69, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is sourced from PubChem (CID 45489122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).