2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

C22H25N3O5S — CID 72734699

IUPAC2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)C3=C(C(=O)O)CCCC3)c2-c2nc(C3CC3)no2)CO1
InChIInChI=1S/C22H25N3O5S/c1-22(2)9-14-15(10-29-22)31-20(16(14)19-23-17(25-30-19)11-7-8-11)24-18(26)12-5-3-4-6-13(12)21(27)28/h11H,3-10H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyYHVQDSBRBUWRAA-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.42
Rot. Bonds5

About 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 72734699) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID72734699
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)C3=C(C(=O)O)CCCC3)c2-c2nc(C3CC3)no2)CO1
InChIInChI=1S/C22H25N3O5S/c1-22(2)9-14-15(10-29-22)31-20(16(14)19-23-17(25-30-19)11-7-8-11)24-18(26)12-5-3-4-6-13(12)21(27)28/h11H,3-10H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyYHVQDSBRBUWRAA-UHFFFAOYSA-N
XLogP4.42
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 118158559
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 73441856
2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734423
[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate
CID 121281748
2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734725
2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734419
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158551
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
1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 118158611
3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158760
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
CID 147846051
N-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281692

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 72734699) is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)C3=C(C(=O)O)CCCC3)c2-c2nc(C3CC3)no2)CO1.
What is the InChIKey of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is YHVQDSBRBUWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2)9-14-15(10-29-22)31-20(16(14)19-23-17(25-30-19)11-7-8-11)24-18(26)12-5-3-4-6-13(12)21(27)28/h11H,3-10H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72734699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).