thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

C27H35N5O2S3 — CID 155537443

IUPACthiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
SMILESCOc1cc2c(N3CCN(C(=S)SCc4ccsc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C27H35N5O2S3/c1-33-24-16-22-23(17-25(24)34-14-5-9-30-7-3-2-4-8-30)28-20-29-26(22)31-10-12-32(13-11-31)27(35)37-19-21-6-15-36-18-21/h6,15-18,20H,2-5,7-14,19H2,1H3
InChIKeyWWBWIQNYHXRTED-UHFFFAOYSA-N
MW557.81 g/mol
LogP5.30
Rot. Bonds9

About thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate

thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (PubChem CID 155537443) has the molecular formula C27H35N5O2S3 and a molecular weight of 557.81 g/mol. Its IUPAC name is thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
PubChem CID155537443
Molecular FormulaC27H35N5O2S3
Molecular Weight557.81 g/mol
Exact Mass557.20
IUPAC Namethiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate
SMILESCOc1cc2c(N3CCN(C(=S)SCc4ccsc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C27H35N5O2S3/c1-33-24-16-22-23(17-25(24)34-14-5-9-30-7-3-2-4-8-30)28-20-29-26(22)31-10-12-32(13-11-31)27(35)37-19-21-6-15-36-18-21/h6,15-18,20H,2-5,7-14,19H2,1H3
InChIKeyWWBWIQNYHXRTED-UHFFFAOYSA-N
XLogP5.30
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.81
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The IUPAC name of thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate (CID 155537443) is thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate.
What is the SMILES notation for thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The canonical SMILES for thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is COc1cc2c(N3CCN(C(=S)SCc4ccsc4)CC3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
The InChIKey is WWBWIQNYHXRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S3/c1-33-24-16-22-23(17-25(24)34-14-5-9-30-7-3-2-4-8-30)28-20-29-26(22)31-10-12-32(13-11-31)27(35)37-19-21-6-15-36-18-21/h6,15-18,20H,2-5,7-14,19H2,1H3.
What are the key properties of thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate?
thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate has a molecular weight of 557.81 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]piperazine-1-carbodithioate is sourced from PubChem (CID 155537443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).