S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate

C17H15N3O2S — CID 102126969

IUPACS-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
SMILESO=C(SN1CCCC1)n1c2ccccc2c(=O)c2ccncc21
InChIInChI=1S/C17H15N3O2S/c21-16-12-5-1-2-6-14(12)20(15-11-18-8-7-13(15)16)17(22)23-19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyUXTRQMRLNLKOKJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.26
Rot. Bonds1

About S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate

S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate (PubChem CID 102126969) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate.

Molecular Properties

Compound NameS-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
PubChem CID102126969
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameS-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
SMILESO=C(SN1CCCC1)n1c2ccccc2c(=O)c2ccncc21
InChIInChI=1S/C17H15N3O2S/c21-16-12-5-1-2-6-14(12)20(15-11-18-8-7-13(15)16)17(22)23-19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyUXTRQMRLNLKOKJ-UHFFFAOYSA-N
XLogP3.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-piperidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate
CID 102126970
phenyl pyrido[3,4-b]indole-9-carboxylate
CID 86206232
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
3-phenyl-1-pyrido[3,4-b]indol-9-ylpropan-1-one
CID 174549736
9-pyrido[3,4-b]indol-9-ylpyrido[3,4-b]indole
CID 86059681
3-carbazol-9-ylpyridine-4-carboxylic acid
CID 175351779
2-(azepan-1-yl)-N-[3-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]acetamide
CID 60622690
10-[4-(3-bromophenyl)piperazine-1-carbonyl]acridin-9-one
CID 162647463
4-(2-chlorophenyl)-1-methyl-2-oxo-1,7-naphthyridine-3-carboxylic acid
CID 22106030
5-(cyclobutanecarbonyl)phenanthridin-6-one
CID 23118677
9-[6-(6-pyrido[3,4-b]indol-9-yl-2-pyridinyl)-2-pyridinyl]pyrido[3,4-b]indole
CID 59480497
[(2E,3Z)-2,3-di(ethylidene)pyrrolo[2,3-c]pyridin-1-yl]-phenylmethanone
CID 139474935

Frequently Asked Questions

What is the IUPAC name of S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The IUPAC name of S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate (CID 102126969) is S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate.
What is the SMILES notation for S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The canonical SMILES for S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate is O=C(SN1CCCC1)n1c2ccccc2c(=O)c2ccncc21.
What is the InChIKey of S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
The InChIKey is UXTRQMRLNLKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16-12-5-1-2-6-14(12)20(15-11-18-8-7-13(15)16)17(22)23-19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate?
S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate has a molecular weight of 325.39 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrrolidin-1-yl 5-oxobenzo[b][1,7]naphthyridine-10-carbothioate is sourced from PubChem (CID 102126969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).