ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate

C18H21N3O2S — CID 11163711

IUPACethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate
SMILESCCCCNc1nc2ccccc2c2sc(C(=O)OCC)c(N)c12
InChIInChI=1S/C18H21N3O2S/c1-3-5-10-20-17-13-14(19)16(18(22)23-4-2)24-15(13)11-8-6-7-9-12(11)21-17/h6-9H,3-5,10,19H2,1-2H3,(H,20,21)
InChIKeyIGTYWGINKWMBIU-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.42
Rot. Bonds6

About ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate

ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate (PubChem CID 11163711) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate
PubChem CID11163711
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nameethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate
SMILESCCCCNc1nc2ccccc2c2sc(C(=O)OCC)c(N)c12
InChIInChI=1S/C18H21N3O2S/c1-3-5-10-20-17-13-14(19)16(18(22)23-4-2)24-15(13)11-8-6-7-9-12(11)21-17/h6-9H,3-5,10,19H2,1-2H3,(H,20,21)
InChIKeyIGTYWGINKWMBIU-UHFFFAOYSA-N
XLogP4.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-(ethylamino)thieno[2,3-b]quinoline-2-carboxylate
CID 15514652
ethyl 3-amino-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxylate
CID 11369716
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
ethyl 3-amino-4-(cyclohexylamino)thieno[2,3-b]quinoline-2-carboxylate
CID 15514651
ethyl 4-methyl-2-[2-(quinazolin-4-ylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 67890766
6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
CID 161026331
2-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)amino]acetic acid
CID 122047294
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
N,N'-bis(thieno[3,2-c]quinolin-4-yl)butane-1,4-diamine;dihydrochloride
CID 11577315
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 6-(butylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591622

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate (CID 11163711) is ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate is CCCCNc1nc2ccccc2c2sc(C(=O)OCC)c(N)c12.
What is the InChIKey of ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate?
The InChIKey is IGTYWGINKWMBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-5-10-20-17-13-14(19)16(18(22)23-4-2)24-15(13)11-8-6-7-9-12(11)21-17/h6-9H,3-5,10,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate?
ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 11163711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).