5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one

C37H34FN5O5S2 — CID 176861346

IUPAC5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOc1cccc2c1CC[C@@H]2Nc1nccc2cc(-c3c(-c4n[nH]c(=O)o4)c(CCc4ccc(F)cc4)nc4c3S(=O)(=O)C[C@@H]4C(C)C)sc12
InChIInChI=1S/C37H34FN5O5S2/c1-19(2)25-18-50(45,46)34-31(30(36-42-43-37(44)48-36)27(40-32(25)34)13-9-20-7-10-22(38)11-8-20)29-17-21-15-16-39-35(33(21)49-29)41-26-14-12-24-23(26)5-4-6-28(24)47-3/h4-8,10-11,15-17,19,25-26H,9,12-14,18H2,1-3H3,(H,39,41)(H,43,44)/t25-,26+/m1/s1
InChIKeyZINUVENOBTUZSQ-FTJBHMTQSA-N
MW711.84 g/mol
LogP7.26
Rot. Bonds9

About 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one

5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 176861346) has the molecular formula C37H34FN5O5S2 and a molecular weight of 711.84 g/mol. Its IUPAC name is 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID176861346
Molecular FormulaC37H34FN5O5S2
Molecular Weight711.84 g/mol
Exact Mass711.20
IUPAC Name5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOc1cccc2c1CC[C@@H]2Nc1nccc2cc(-c3c(-c4n[nH]c(=O)o4)c(CCc4ccc(F)cc4)nc4c3S(=O)(=O)C[C@@H]4C(C)C)sc12
InChIInChI=1S/C37H34FN5O5S2/c1-19(2)25-18-50(45,46)34-31(30(36-42-43-37(44)48-36)27(40-32(25)34)13-9-20-7-10-22(38)11-8-20)29-17-21-15-16-39-35(33(21)49-29)41-26-14-12-24-23(26)5-4-6-28(24)47-3/h4-8,10-11,15-17,19,25-26H,9,12-14,18H2,1-3H3,(H,39,41)(H,43,44)/t25-,26+/m1/s1
InChIKeyZINUVENOBTUZSQ-FTJBHMTQSA-N
XLogP7.26
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one (CID 176861346) is 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one is COc1cccc2c1CC[C@@H]2Nc1nccc2cc(-c3c(-c4n[nH]c(=O)o4)c(CCc4ccc(F)cc4)nc4c3S(=O)(=O)C[C@@H]4C(C)C)sc12.
What is the InChIKey of 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZINUVENOBTUZSQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H34FN5O5S2/c1-19(2)25-18-50(45,46)34-31(30(36-42-43-37(44)48-36)27(40-32(25)34)13-9-20-7-10-22(38)11-8-20)29-17-21-15-16-39-35(33(21)49-29)41-26-14-12-24-23(26)5-4-6-28(24)47-3/h4-8,10-11,15-17,19,25-26H,9,12-14,18H2,1-3H3,(H,39,41)(H,43,44)/t25-,26+/m1/s1.
What are the key properties of 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one?
5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 711.84 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-[2-(4-fluorophenyl)ethyl]-7-[7-[[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridin-2-yl]-1,1-dioxo-3-propan-2-yl-2,3-dihydrothieno[3,2-b]pyridin-6-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 176861346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).