cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

C39H44N10O3S3 — CID 158591975

IUPACcyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H
InChIKeyHUOCKCOSERSQMI-UHFFFAOYSA-N
MW797.05 g/mol
LogP11.18
Rot. Bonds

About cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 158591975) has the molecular formula C39H44N10O3S3 and a molecular weight of 797.05 g/mol. Its IUPAC name is cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID158591975
Molecular FormulaC39H44N10O3S3
Molecular Weight797.05 g/mol
Exact Mass796.28
IUPAC Namecyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H
InChIKeyHUOCKCOSERSQMI-UHFFFAOYSA-N
XLogP11.18
TPSA165.14 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.05
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (CID 158591975) is cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is HUOCKCOSERSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H.
What are the key properties of cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 797.05 g/mol, XLogP of 11.18, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158591975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).