[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone

C14H20N2O2S2 — CID 103417360

IUPAC[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N2CCC(C)(O)C2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H20N2O2S2/c1-14(18)5-6-16(7-14)13-12(19-2)9(15)11(20-13)10(17)8-3-4-8/h8,18H,3-7,15H2,1-2H3
InChIKeyKZFGICYAVUWUBC-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.61
Rot. Bonds4

About [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone

[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone (PubChem CID 103417360) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
PubChem CID103417360
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N2CCC(C)(O)C2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H20N2O2S2/c1-14(18)5-6-16(7-14)13-12(19-2)9(15)11(20-13)10(17)8-3-4-8/h8,18H,3-7,15H2,1-2H3
InChIKeyKZFGICYAVUWUBC-UHFFFAOYSA-N
XLogP2.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone (CID 103417360) is [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone is CSc1c(N2CCC(C)(O)C2)sc(C(=O)C2CC2)c1N.
What is the InChIKey of [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The InChIKey is KZFGICYAVUWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-14(18)5-6-16(7-14)13-12(19-2)9(15)11(20-13)10(17)8-3-4-8/h8,18H,3-7,15H2,1-2H3.
What are the key properties of [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone has a molecular weight of 312.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103417360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).