5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene

C18H20F2N2O3S — CID 145135463

IUPAC5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
SMILESFc1ccc(F)cc1.NC1COC[C@H](N2Cc3cc(C(=O)O)sc3C2)C1
InChIInChI=1S/C12H16N2O3S.C6H4F2/c13-8-2-9(6-17-5-8)14-3-7-1-10(12(15)16)18-11(7)4-14;7-5-1-2-6(8)4-3-5/h1,8-9H,2-6,13H2,(H,15,16);1-4H/t8?,9-;/m1./s1
InChIKeyKMWKHXCYWLFNRE-ICLMXVQUSA-N
MW382.43 g/mol
LogP2.84
Rot. Bonds2

About 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene

5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene (PubChem CID 145135463) has the molecular formula C18H20F2N2O3S and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene.

Molecular Properties

Compound Name5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
PubChem CID145135463
Molecular FormulaC18H20F2N2O3S
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Name5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
SMILESFc1ccc(F)cc1.NC1COC[C@H](N2Cc3cc(C(=O)O)sc3C2)C1
InChIInChI=1S/C12H16N2O3S.C6H4F2/c13-8-2-9(6-17-5-8)14-3-7-1-10(12(15)16)18-11(7)4-14;7-5-1-2-6(8)4-3-5/h1,8-9H,2-6,13H2,(H,15,16);1-4H/t8?,9-;/m1./s1
InChIKeyKMWKHXCYWLFNRE-ICLMXVQUSA-N
XLogP2.84
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopentyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 83290816
1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
CID 143583699
5-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;hydrochloride
CID 122236295
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
CID 144608189
5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369281
tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene
CID 145135440
5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369248
1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 144608203
5-benzoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369269
5-cyclopropyl-N-[1-(2,4-dimethylphenyl)ethyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171147

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene?
The IUPAC name of 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene (CID 145135463) is 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene.
What is the SMILES notation for 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene?
The canonical SMILES for 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene is Fc1ccc(F)cc1.NC1COC[C@H](N2Cc3cc(C(=O)O)sc3C2)C1.
What is the InChIKey of 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene?
The InChIKey is KMWKHXCYWLFNRE-ICLMXVQUSA-N. The full InChI is InChI=1S/C12H16N2O3S.C6H4F2/c13-8-2-9(6-17-5-8)14-3-7-1-10(12(15)16)18-11(7)4-14;7-5-1-2-6(8)4-3-5/h1,8-9H,2-6,13H2,(H,15,16);1-4H/t8?,9-;/m1./s1.
What are the key properties of 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene?
5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene has a molecular weight of 382.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene is sourced from PubChem (CID 145135463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).