tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H35FN4O4S2 — CID 169134296

IUPACtert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OC)sc2C1
InChIInChI=1S/C37H35FN4O4S2/c1-6-30(43)41-15-12-27-29(20-41)48-35(39-27)33-31(25-10-9-24(38)18-28(25)45-5)34-26(13-16-47-34)32(40-33)22-7-8-23-19-42(14-11-21(23)17-22)36(44)46-37(2,3)4/h6-10,13,16-18H,1,11-12,14-15,19-20H2,2-5H3
InChIKeyPVDATHHKZIRIIV-UHFFFAOYSA-N
MW682.84 g/mol
LogP8.27
Rot. Bonds5

About tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169134296) has the molecular formula C37H35FN4O4S2 and a molecular weight of 682.84 g/mol. Its IUPAC name is tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169134296
Molecular FormulaC37H35FN4O4S2
Molecular Weight682.84 g/mol
Exact Mass682.21
IUPAC Nametert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OC)sc2C1
InChIInChI=1S/C37H35FN4O4S2/c1-6-30(43)41-15-12-27-29(20-41)48-35(39-27)33-31(25-10-9-24(38)18-28(25)45-5)34-26(13-16-47-34)32(40-33)22-7-8-23-19-42(14-11-21(23)17-22)36(44)46-37(2,3)4/h6-10,13,16-18H,1,11-12,14-15,19-20H2,2-5H3
InChIKeyPVDATHHKZIRIIV-UHFFFAOYSA-N
XLogP8.27
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169134296) is tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OC)sc2C1.
What is the InChIKey of tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PVDATHHKZIRIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O4S2/c1-6-30(43)41-15-12-27-29(20-41)48-35(39-27)33-31(25-10-9-24(38)18-28(25)45-5)34-26(13-16-47-34)32(40-33)22-7-8-23-19-42(14-11-21(23)17-22)36(44)46-37(2,3)4/h6-10,13,16-18H,1,11-12,14-15,19-20H2,2-5H3.
What are the key properties of tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 682.84 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-(4-fluoro-2-methoxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169134296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).