(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C12H18N2O2S — CID 114796719

IUPAC(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1sc(C(=O)N2CCC(CCO)C2)cc1N
InChIInChI=1S/C12H18N2O2S/c1-8-10(13)6-11(17-8)12(16)14-4-2-9(7-14)3-5-15/h6,9,15H,2-5,7,13H2,1H3
InChIKeyCUPBDCQCOLYZHN-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.48
Rot. Bonds3

About (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 114796719) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID114796719
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1sc(C(=O)N2CCC(CCO)C2)cc1N
InChIInChI=1S/C12H18N2O2S/c1-8-10(13)6-11(17-8)12(16)14-4-2-9(7-14)3-5-15/h6,9,15H,2-5,7,13H2,1H3
InChIKeyCUPBDCQCOLYZHN-UHFFFAOYSA-N
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
CID 61103279
(4-amino-5-methylthiophen-2-yl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone
CID 61115940
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 61116998
(4-amino-5-methylthiophen-2-yl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 61115746
(5-ethylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113340498
(4-amino-5-methylthiophen-2-yl)-(4-methylazepan-1-yl)methanone
CID 63624400
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
CID 61109998
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 114796719) is (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is Cc1sc(C(=O)N2CCC(CCO)C2)cc1N.
What is the InChIKey of (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CUPBDCQCOLYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-10(13)6-11(17-8)12(16)14-4-2-9(7-14)3-5-15/h6,9,15H,2-5,7,13H2,1H3.
What are the key properties of (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 254.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114796719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).