1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid

C40H34N2O4S — CID 70135130

IUPAC1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C40H34N2O4S/c1-46-38-31(19-20-32-36(38)42(30-17-18-30)24-33(37(32)43)39(44)45)34-23-26-21-22-41(25-35(26)47-34)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,19-20,23-24,30H,17-18,21-22,25H2,1H3,(H,44,45)
InChIKeyXJFSWOSMLSFURB-UHFFFAOYSA-N
MW638.79 g/mol
LogP8.12
Rot. Bonds8

About 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid (PubChem CID 70135130) has the molecular formula C40H34N2O4S and a molecular weight of 638.79 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
PubChem CID70135130
Molecular FormulaC40H34N2O4S
Molecular Weight638.79 g/mol
Exact Mass638.22
IUPAC Name1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C40H34N2O4S/c1-46-38-31(19-20-32-36(38)42(30-17-18-30)24-33(37(32)43)39(44)45)34-23-26-21-22-41(25-35(26)47-34)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,19-20,23-24,30H,17-18,21-22,25H2,1H3,(H,44,45)
InChIKeyXJFSWOSMLSFURB-UHFFFAOYSA-N
XLogP8.12
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795
1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764
1-cyclopropyl-8-methoxy-4-oxo-7-[(4E)-4-pyrrolidin-1-ylimino-6,7-dihydro-5H-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70134052
1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59889279
7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137465
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
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70114624
1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70136768

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid (CID 70135130) is 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid?
The InChIKey is XJFSWOSMLSFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O4S/c1-46-38-31(19-20-32-36(38)42(30-17-18-30)24-33(37(32)43)39(44)45)34-23-26-21-22-41(25-35(26)47-34)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,19-20,23-24,30H,17-18,21-22,25H2,1H3,(H,44,45).
What are the key properties of 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid?
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid has a molecular weight of 638.79 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 70135130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).