ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

C25H25N5O5S — CID 59889302

IUPACethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)C(N=[N+]=[N-])CN(C(C)=O)C4)ccc2c1=O
InChIInChI=1S/C25H25N5O5S/c1-4-35-25(33)18-11-30(15-5-6-15)21-17(22(18)32)8-7-16(23(21)34-3)20-9-14-10-29(13(2)31)12-19(27-28-26)24(14)36-20/h7-9,11,15,19H,4-6,10,12H2,1-3H3
InChIKeyCALKWIAYARQEQP-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.96
Rot. Bonds6

About ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59889302) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID59889302
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Nameethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)C(N=[N+]=[N-])CN(C(C)=O)C4)ccc2c1=O
InChIInChI=1S/C25H25N5O5S/c1-4-35-25(33)18-11-30(15-5-6-15)21-17(22(18)32)8-7-16(23(21)34-3)20-9-14-10-29(13(2)31)12-19(27-28-26)24(14)36-20/h7-9,11,15,19H,4-6,10,12H2,1-3H3
InChIKeyCALKWIAYARQEQP-UHFFFAOYSA-N
XLogP4.96
TPSA126.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889120
ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
CID 59889280
ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
ethyl 1-cyclopropyl-7-(4-hydroxy-6,7-dihydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 142063099
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10296898
ethyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889206
3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one
CID 59889068
ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889160
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
CID 59889122
1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59889302) is ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)C(N=[N+]=[N-])CN(C(C)=O)C4)ccc2c1=O.
What is the InChIKey of ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is CALKWIAYARQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-4-35-25(33)18-11-30(15-5-6-15)21-17(22(18)32)8-7-16(23(21)34-3)20-9-14-10-29(13(2)31)12-19(27-28-26)24(14)36-20/h7-9,11,15,19H,4-6,10,12H2,1-3H3.
What are the key properties of ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).