1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone

C19H22N2O3S — CID 97421112

IUPAC1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(7-17-4-2-6-25-17)21-9-16-11-24-14-19(16,12-21)13-23-10-15-3-1-5-20-8-15/h1-6,8,16H,7,9-14H2/t16-,19-/m1/s1
InChIKeyKXBRZBYQNVUCIL-VQIMIIECSA-N
MW358.46 g/mol
LogP2.38
Rot. Bonds6

About 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone

1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone (PubChem CID 97421112) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
PubChem CID97421112
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(7-17-4-2-6-25-17)21-9-16-11-24-14-19(16,12-21)13-23-10-15-3-1-5-20-8-15/h1-6,8,16H,7,9-14H2/t16-,19-/m1/s1
InChIKeyKXBRZBYQNVUCIL-VQIMIIECSA-N
XLogP2.38
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone (CID 97421112) is 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is KXBRZBYQNVUCIL-VQIMIIECSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(7-17-4-2-6-25-17)21-9-16-11-24-14-19(16,12-21)13-23-10-15-3-1-5-20-8-15/h1-6,8,16H,7,9-14H2/t16-,19-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 358.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97421112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).