ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate

C21H23N3O2S — CID 20965982

IUPACethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(N(Cc2cccs2)C2CCCC2)c2ccccc2n1
InChIInChI=1S/C21H23N3O2S/c1-2-26-21(25)19-22-18-12-6-5-11-17(18)20(23-19)24(15-8-3-4-9-15)14-16-10-7-13-27-16/h5-7,10-13,15H,2-4,8-9,14H2,1H3
InChIKeyLUAGUNXMBDADJR-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.82
Rot. Bonds6

About ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate

ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate (PubChem CID 20965982) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate
PubChem CID20965982
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(N(Cc2cccs2)C2CCCC2)c2ccccc2n1
InChIInChI=1S/C21H23N3O2S/c1-2-26-21(25)19-22-18-12-6-5-11-17(18)20(23-19)24(15-8-3-4-9-15)14-16-10-7-13-27-16/h5-7,10-13,15H,2-4,8-9,14H2,1H3
InChIKeyLUAGUNXMBDADJR-UHFFFAOYSA-N
XLogP4.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate (CID 20965982) is ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate is CCOC(=O)c1nc(N(Cc2cccs2)C2CCCC2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate?
The InChIKey is LUAGUNXMBDADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-26-21(25)19-22-18-12-6-5-11-17(18)20(23-19)24(15-8-3-4-9-15)14-16-10-7-13-27-16/h5-7,10-13,15H,2-4,8-9,14H2,1H3.
What are the key properties of ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate?
ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopentyl(thiophen-2-ylmethyl)amino]quinazoline-2-carboxylate is sourced from PubChem (CID 20965982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).