(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one

C21H26N2O7S — CID 16735140

IUPAC(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one
SMILESCSCCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N2O3S.C4H4O4/c1-12-15(21-9-10-23-2)4-3-13-14(11-16(20)22-17(12)13)19-7-5-18-6-8-19;5-3(6)1-2-4(7)8/h3-4,11,18H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVSRMQAJIBQHTJS-BTJKTKAUSA-N
MW450.51 g/mol
LogP1.96
Rot. Bonds7

About (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one

(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one (PubChem CID 16735140) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one
PubChem CID16735140
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one
SMILESCSCCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N2O3S.C4H4O4/c1-12-15(21-9-10-23-2)4-3-13-14(11-16(20)22-17(12)13)19-7-5-18-6-8-19;5-3(6)1-2-4(7)8/h3-4,11,18H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVSRMQAJIBQHTJS-BTJKTKAUSA-N
XLogP1.96
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one (CID 16735140) is (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one is CSCCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one?
The InChIKey is VSRMQAJIBQHTJS-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H22N2O3S.C4H4O4/c1-12-15(21-9-10-23-2)4-3-13-14(11-16(20)22-17(12)13)19-7-5-18-6-8-19;5-3(6)1-2-4(7)8/h3-4,11,18H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one?
(Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one has a molecular weight of 450.51 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;8-methyl-7-(2-methylsulfanylethoxy)-4-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 16735140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).