methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

C20H22N4O4S2 — CID 83282778

IUPACmethyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCc1nc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)c2ccccc2n1
InChIInChI=1S/C20H22N4O4S2/c1-3-17-21-15-7-5-4-6-14(15)19(22-17)23-9-11-24(12-10-23)30(26,27)16-8-13-29-18(16)20(25)28-2/h4-8,13H,3,9-12H2,1-2H3
InChIKeySQZKRPZXRWINDN-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.55
Rot. Bonds5

About methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 83282778) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID83282778
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Namemethyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCc1nc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)c2ccccc2n1
InChIInChI=1S/C20H22N4O4S2/c1-3-17-21-15-7-5-4-6-14(15)19(22-17)23-9-11-24(12-10-23)30(26,27)16-8-13-29-18(16)20(25)28-2/h4-8,13H,3,9-12H2,1-2H3
InChIKeySQZKRPZXRWINDN-UHFFFAOYSA-N
XLogP2.55
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 83282778) is methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is CCc1nc(N2CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)c2ccccc2n1.
What is the InChIKey of methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is SQZKRPZXRWINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-3-17-21-15-7-5-4-6-14(15)19(22-17)23-9-11-24(12-10-23)30(26,27)16-8-13-29-18(16)20(25)28-2/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-ethylquinazolin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 83282778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).