9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one

C20H18ClN3O2S — CID 171549969

IUPAC9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCOc1nc(Cl)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CN)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-10(9-22)11-3-5-12(6-4-11)14-15-13-7-8-27-17(13)19(25)23-16(15)18(21)24-20(14)26-2/h3-8,10H,9,22H2,1-2H3,(H,23,25)
InChIKeyFHNJGCMHUAOSGF-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.53
Rot. Bonds4

About 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one

9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one (PubChem CID 171549969) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one.

Molecular Properties

Compound Name9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
PubChem CID171549969
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCOc1nc(Cl)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CN)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-10(9-22)11-3-5-12(6-4-11)14-15-13-7-8-27-17(13)19(25)23-16(15)18(21)24-20(14)26-2/h3-8,10H,9,22H2,1-2H3,(H,23,25)
InChIKeyFHNJGCMHUAOSGF-UHFFFAOYSA-N
XLogP4.53
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-[1-(aminomethyl)cyclopropyl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549748
9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549904
6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549580
9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67450415
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
9-[4-(1-aminopropyl)phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67447177
6-chloro-9-[4-[1-(diethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450201
9-[4-(1-aminoethyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689478
9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67450109
9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67452462
6-chloro-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 71244953

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The IUPAC name of 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one (CID 171549969) is 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one.
What is the SMILES notation for 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The canonical SMILES for 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one is COc1nc(Cl)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CN)cc1.
What is the InChIKey of 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The InChIKey is FHNJGCMHUAOSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-10(9-22)11-3-5-12(6-4-11)14-15-13-7-8-27-17(13)19(25)23-16(15)18(21)24-20(14)26-2/h3-8,10H,9,22H2,1-2H3,(H,23,25).
What are the key properties of 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one has a molecular weight of 399.90 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one is sourced from PubChem (CID 171549969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).