carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

C20H21F2N3O5S — CID 121281613

IUPACcarbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)(F)C2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C19H19F2N3O2S.CH2O3/c20-19(21)8-7-12-13(9-19)27-18(23-16(25)11-3-1-2-4-11)14(12)17-22-15(24-26-17)10-5-6-10;2-1(3)4/h3,10H,1-2,4-9H2,(H,23,25);(H2,2,3,4)
InChIKeyFVPNSCABZWJYDA-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.07
Rot. Bonds4

About carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281613) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Namecarbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
PubChem CID121281613
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Namecarbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)(F)C2)C1=CCCC1.O=C(O)O
InChIInChI=1S/C19H19F2N3O2S.CH2O3/c20-19(21)8-7-12-13(9-19)27-18(23-16(25)11-3-1-2-4-11)14(12)17-22-15(24-26-17)10-5-6-10;2-1(3)4/h3,10H,1-2,4-9H2,(H,23,25);(H2,2,3,4)
InChIKeyFVPNSCABZWJYDA-UHFFFAOYSA-N
XLogP5.07
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (CID 121281613) is carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is O=C(Nc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)(F)C2)C1=CCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The InChIKey is FVPNSCABZWJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S.CH2O3/c20-19(21)8-7-12-13(9-19)27-18(23-16(25)11-3-1-2-4-11)14(12)17-22-15(24-26-17)10-5-6-10;2-1(3)4/h3,10H,1-2,4-9H2,(H,23,25);(H2,2,3,4).
What are the key properties of carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).