(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline

C22H30N4O4S — CID 6449173

IUPAC(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline
SMILESCCCCCSc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N4S.C4H4O4/c1-3-4-7-14-23-17-15-8-5-6-9-16(15)19-18(20-17)22-12-10-21(2)11-13-22;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4,7,10-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTJIXBPYAOPVRS-WLHGVMLRSA-N
MW446.57 g/mol
LogP3.38
Rot. Bonds8

About (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline

(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline (PubChem CID 6449173) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline
PubChem CID6449173
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline
SMILESCCCCCSc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N4S.C4H4O4/c1-3-4-7-14-23-17-15-8-5-6-9-16(15)19-18(20-17)22-12-10-21(2)11-13-22;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4,7,10-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTJIXBPYAOPVRS-WLHGVMLRSA-N
XLogP3.38
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline (CID 6449173) is (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline is CCCCCSc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline?
The InChIKey is QTJIXBPYAOPVRS-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H26N4S.C4H4O4/c1-3-4-7-14-23-17-15-8-5-6-9-16(15)19-18(20-17)22-12-10-21(2)11-13-22;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4,7,10-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline?
(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline has a molecular weight of 446.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline is sourced from PubChem (CID 6449173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).