ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate

C16H15N3O2S — CID 45107014

IUPACethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccs2)c2ccccc2n1
InChIInChI=1S/C16H15N3O2S/c1-2-21-16(20)15-18-13-8-4-3-7-12(13)14(19-15)17-10-11-6-5-9-22-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyDVSCBXXBRPMWQW-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate

ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate (PubChem CID 45107014) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate
PubChem CID45107014
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccs2)c2ccccc2n1
InChIInChI=1S/C16H15N3O2S/c1-2-21-16(20)15-18-13-8-4-3-7-12(13)14(19-15)17-10-11-6-5-9-22-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyDVSCBXXBRPMWQW-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate (CID 45107014) is ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate is CCOC(=O)c1nc(NCc2cccs2)c2ccccc2n1.
What is the InChIKey of ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate?
The InChIKey is DVSCBXXBRPMWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-16(20)15-18-13-8-4-3-7-12(13)14(19-15)17-10-11-6-5-9-22-11/h3-9H,2,10H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate?
ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(thiophen-2-ylmethylamino)quinazoline-2-carboxylate is sourced from PubChem (CID 45107014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).