benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate

C24H22N2O3S — CID 5167661

IUPACbenzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
SMILESCc1ccc(-c2c3c(nc4sc(C(=O)OCc5ccccc5)c(N)c24)CCCC3)o1
InChIInChI=1S/C24H22N2O3S/c1-14-11-12-18(29-14)19-16-9-5-6-10-17(16)26-23-20(19)21(25)22(30-23)24(27)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13,25H2,1H3
InChIKeyXGEOVFSADFHPEW-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.68
Rot. Bonds4

About benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate

benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate (PubChem CID 5167661) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
PubChem CID5167661
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Namebenzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
SMILESCc1ccc(-c2c3c(nc4sc(C(=O)OCc5ccccc5)c(N)c24)CCCC3)o1
InChIInChI=1S/C24H22N2O3S/c1-14-11-12-18(29-14)19-16-9-5-6-10-17(16)26-23-20(19)21(25)22(30-23)24(27)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13,25H2,1H3
InChIKeyXGEOVFSADFHPEW-UHFFFAOYSA-N
XLogP5.68
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The IUPAC name of benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate (CID 5167661) is benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The canonical SMILES for benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate is Cc1ccc(-c2c3c(nc4sc(C(=O)OCc5ccccc5)c(N)c24)CCCC3)o1.
What is the InChIKey of benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
The InChIKey is XGEOVFSADFHPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-14-11-12-18(29-14)19-16-9-5-6-10-17(16)26-23-20(19)21(25)22(30-23)24(27)28-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13,25H2,1H3.
What are the key properties of benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate?
benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 5167661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).