(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine

C23H27NO5S2 — CID 67858515

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine
SMILESCSc1ccc2c(c1)C(SCCN(C)C)Cc1ccccc1O2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NOS2.C4H4O4/c1-20(2)10-11-23-19-12-14-6-4-5-7-17(14)21-18-9-8-15(22-3)13-16(18)19;5-3(6)1-2-4(7)8/h4-9,13,19H,10-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyITSJOBNMMQLRRA-BTJKTKAUSA-N
MW461.61 g/mol
LogP4.80
Rot. Bonds7

About (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine (PubChem CID 67858515) has the molecular formula C23H27NO5S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine
PubChem CID67858515
Molecular FormulaC23H27NO5S2
Molecular Weight461.61 g/mol
Exact Mass461.13
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine
SMILESCSc1ccc2c(c1)C(SCCN(C)C)Cc1ccccc1O2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NOS2.C4H4O4/c1-20(2)10-11-23-19-12-14-6-4-5-7-17(14)21-18-9-8-15(22-3)13-16(18)19;5-3(6)1-2-4(7)8/h4-9,13,19H,10-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyITSJOBNMMQLRRA-BTJKTKAUSA-N
XLogP4.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine (CID 67858515) is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine is CSc1ccc2c(c1)C(SCCN(C)C)Cc1ccccc1O2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine?
The InChIKey is ITSJOBNMMQLRRA-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23NOS2.C4H4O4/c1-20(2)10-11-23-19-12-14-6-4-5-7-17(14)21-18-9-8-15(22-3)13-16(18)19;5-3(6)1-2-4(7)8/h4-9,13,19H,10-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine has a molecular weight of 461.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine is sourced from PubChem (CID 67858515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).