carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide

C17H16F3N3O6S — CID 121281464

IUPACcarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C16H14F3N3O3S.CH2O3/c17-16(18,19)15-21-13(25-22-15)11-9-5-6-24-7-10(9)26-14(11)20-12(23)8-3-1-2-4-8;2-1(3)4/h3H,1-2,4-7H2,(H,20,23);(H2,2,3,4)
InChIKeyPJZKIPXJORYTPO-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.16
Rot. Bonds3

About carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide

carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281464) has the molecular formula C17H16F3N3O6S and a molecular weight of 447.39 g/mol. Its IUPAC name is carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Namecarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
PubChem CID121281464
Molecular FormulaC17H16F3N3O6S
Molecular Weight447.39 g/mol
Exact Mass447.07
IUPAC Namecarbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C16H14F3N3O3S.CH2O3/c17-16(18,19)15-21-13(25-22-15)11-9-5-6-24-7-10(9)26-14(11)20-12(23)8-3-1-2-4-8;2-1(3)4/h3H,1-2,4-7H2,(H,20,23);(H2,2,3,4)
InChIKeyPJZKIPXJORYTPO-UHFFFAOYSA-N
XLogP4.16
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide (CID 121281464) is carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide is O=C(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2)C1=CCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide?
The InChIKey is PJZKIPXJORYTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S.CH2O3/c17-16(18,19)15-21-13(25-22-15)11-9-5-6-24-7-10(9)26-14(11)20-12(23)8-3-1-2-4-8;2-1(3)4/h3H,1-2,4-7H2,(H,20,23);(H2,2,3,4).
What are the key properties of carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide?
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).