(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol

C15H18N4OS — CID 96573733

IUPAC(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol
SMILESCn1ccnc1-c1nccn1C[C@@H](CO)Cc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-18-5-3-16-14(18)15-17-4-6-19(15)9-13(10-20)8-12-2-7-21-11-12/h2-7,11,13,20H,8-10H2,1H3/t13-/m0/s1
InChIKeyAYFWXDPOXOKXRJ-ZDUSSCGKSA-N
MW302.40 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol

(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol (PubChem CID 96573733) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol
PubChem CID96573733
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol
SMILESCn1ccnc1-c1nccn1C[C@@H](CO)Cc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-18-5-3-16-14(18)15-17-4-6-19(15)9-13(10-20)8-12-2-7-21-11-12/h2-7,11,13,20H,8-10H2,1H3/t13-/m0/s1
InChIKeyAYFWXDPOXOKXRJ-ZDUSSCGKSA-N
XLogP2.20
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol?
The IUPAC name of (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol (CID 96573733) is (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol?
The canonical SMILES for (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol is Cn1ccnc1-c1nccn1C[C@@H](CO)Cc1ccsc1.
What is the InChIKey of (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol?
The InChIKey is AYFWXDPOXOKXRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-18-5-3-16-14(18)15-17-4-6-19(15)9-13(10-20)8-12-2-7-21-11-12/h2-7,11,13,20H,8-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol?
(2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol has a molecular weight of 302.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-3-thiophen-3-ylpropan-1-ol is sourced from PubChem (CID 96573733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).