(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C22H22N2O3S — CID 23728220

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)c3cccs3)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-10-24-11-9-18-16(13-24)21(15-6-3-4-7-17(15)23-18)22(26)27-14-19(25)20-8-5-12-28-20/h3-8,12H,2,9-11,13-14H2,1H3
InChIKeyPDPCQKBTIDLRHC-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.10
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23728220) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23728220
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)c3cccs3)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-10-24-11-9-18-16(13-24)21(15-6-3-4-7-17(15)23-18)22(26)27-14-19(25)20-8-5-12-28-20/h3-8,12H,2,9-11,13-14H2,1H3
InChIKeyPDPCQKBTIDLRHC-UHFFFAOYSA-N
XLogP4.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773653
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887651
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860012
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744443
[2-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999489
[2-oxo-2-(4-phenylphenyl)ethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 19057318
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 2424741
[2-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859934
(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate
CID 8825062
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971590
[1-(2-methylanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860465

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23728220) is (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)c3cccs3)c2C1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is PDPCQKBTIDLRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-10-24-11-9-18-16(13-24)21(15-6-3-4-7-17(15)23-18)22(26)27-14-19(25)20-8-5-12-28-20/h3-8,12H,2,9-11,13-14H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23728220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).