methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate

C19H13N3O5S — CID 139787222

IUPACmethyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O5S/c1-27-19(24)16-15(20)14-12-4-2-3-5-13(12)17(23)21(18(14)28-16)10-6-8-11(9-7-10)22(25)26/h2-9H,20H2,1H3
InChIKeyUGSQSAVSUUQYGH-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.48
Rot. Bonds3

About methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate

methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 139787222) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID139787222
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Namemethyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O5S/c1-27-19(24)16-15(20)14-12-4-2-3-5-13(12)17(23)21(18(14)28-16)10-6-8-11(9-7-10)22(25)26/h2-9H,20H2,1H3
InChIKeyUGSQSAVSUUQYGH-UHFFFAOYSA-N
XLogP3.48
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787233
methyl 1-amino-4-methyl-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787208
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
CID 50905425
3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate
CID 24845743
5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 23819936

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate (CID 139787222) is methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate is COC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is UGSQSAVSUUQYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-27-19(24)16-15(20)14-12-4-2-3-5-13(12)17(23)21(18(14)28-16)10-6-8-11(9-7-10)22(25)26/h2-9H,20H2,1H3.
What are the key properties of methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 139787222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).