N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide

C14H18N2O2S — CID 99997595

IUPACN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)Cc1ccsc1
InChIInChI=1S/C14H18N2O2S/c1-16-7-2-3-12(16)13(17)4-6-15-14(18)9-11-5-8-19-10-11/h2-3,5,7-8,10,13,17H,4,6,9H2,1H3,(H,15,18)/t13-/m0/s1
InChIKeyBWIBSCGZZGBOEG-ZDUSSCGKSA-N
MW278.38 g/mol
LogP1.87
Rot. Bonds6

About N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide

N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide (PubChem CID 99997595) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide
PubChem CID99997595
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)Cc1ccsc1
InChIInChI=1S/C14H18N2O2S/c1-16-7-2-3-12(16)13(17)4-6-15-14(18)9-11-5-8-19-10-11/h2-3,5,7-8,10,13,17H,4,6,9H2,1H3,(H,15,18)/t13-/m0/s1
InChIKeyBWIBSCGZZGBOEG-ZDUSSCGKSA-N
XLogP1.87
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide (CID 99997595) is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide is Cn1cccc1[C@@H](O)CCNC(=O)Cc1ccsc1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide?
The InChIKey is BWIBSCGZZGBOEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-16-7-2-3-12(16)13(17)4-6-15-14(18)9-11-5-8-19-10-11/h2-3,5,7-8,10,13,17H,4,6,9H2,1H3,(H,15,18)/t13-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide?
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide has a molecular weight of 278.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 99997595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).