[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C18H22N2O2S — CID 72901820

IUPAC[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3csc4c3CCCC4)C[C@@H]2N)o1
InChIInChI=1S/C18H22N2O2S/c1-11-6-7-16(22-11)13-8-20(9-15(13)19)18(21)14-10-23-17-5-3-2-4-12(14)17/h6-7,10,13,15H,2-5,8-9,19H2,1H3/t13-,15-/m0/s1
InChIKeyGNIWDKJMACGBJS-ZFWWWQNUSA-N
MW330.45 g/mol
LogP3.10
Rot. Bonds2

About [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 72901820) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID72901820
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3csc4c3CCCC4)C[C@@H]2N)o1
InChIInChI=1S/C18H22N2O2S/c1-11-6-7-16(22-11)13-8-20(9-15(13)19)18(21)14-10-23-17-5-3-2-4-12(14)17/h6-7,10,13,15H,2-5,8-9,19H2,1H3/t13-,15-/m0/s1
InChIKeyGNIWDKJMACGBJS-ZFWWWQNUSA-N
XLogP3.10
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 72901820) is [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is Cc1ccc([C@H]2CN(C(=O)c3csc4c3CCCC4)C[C@@H]2N)o1.
What is the InChIKey of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is GNIWDKJMACGBJS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-6-7-16(22-11)13-8-20(9-15(13)19)18(21)14-10-23-17-5-3-2-4-12(14)17/h6-7,10,13,15H,2-5,8-9,19H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 72901820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).