[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C19H21N5O3S — CID 21393370

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-14-10-12-13(11-15(14)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)16-4-3-9-28-16/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
InChIKeyUPAUPEZHEAXKMN-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.25
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 21393370) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID21393370
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-14-10-12-13(11-15(14)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)16-4-3-9-28-16/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
InChIKeyUPAUPEZHEAXKMN-UHFFFAOYSA-N
XLogP2.25
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 21393370) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is COc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UPAUPEZHEAXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-14-10-12-13(11-15(14)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)16-4-3-9-28-16/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 399.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 21393370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).