tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate

C21H26N2O2S — CID 143759202

IUPACtert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate
SMILESCc1ccc(Nc2ccnc3c2CCC3SC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-15(12-14(13)2)23-17-10-11-22-19-16(17)8-9-18(19)26-20(24)25-21(3,4)5/h6-7,10-12,18H,8-9H2,1-5H3,(H,22,23)
InChIKeyRLYGAFDQPRTRTK-UHFFFAOYSA-N
MW370.52 g/mol
LogP6.10
Rot. Bonds3

About tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate

tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate (PubChem CID 143759202) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate.

Molecular Properties

Compound Nametert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate
PubChem CID143759202
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nametert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate
SMILESCc1ccc(Nc2ccnc3c2CCC3SC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H26N2O2S/c1-13-6-7-15(12-14(13)2)23-17-10-11-22-19-16(17)8-9-18(19)26-20(24)25-21(3,4)5/h6-7,10-12,18H,8-9H2,1-5H3,(H,22,23)
InChIKeyRLYGAFDQPRTRTK-UHFFFAOYSA-N
XLogP6.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate?
The IUPAC name of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate (CID 143759202) is tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate.
What is the SMILES notation for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate?
The canonical SMILES for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate is Cc1ccc(Nc2ccnc3c2CCC3SC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate?
The InChIKey is RLYGAFDQPRTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13-6-7-15(12-14(13)2)23-17-10-11-22-19-16(17)8-9-18(19)26-20(24)25-21(3,4)5/h6-7,10-12,18H,8-9H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate?
tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate has a molecular weight of 370.52 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate is sourced from PubChem (CID 143759202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).