1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C18H21N5O2S — CID 8832879

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccs3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H21N5O2S/c1-12-9-15(13(2)22(12)10-14-5-3-7-25-14)16(24)11-23-20-18(19-21-23)17-6-4-8-26-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAOMBTYDXSUQTLH-AWEZNQCLSA-N
MW371.47 g/mol
LogP2.88
Rot. Bonds6

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 8832879) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID8832879
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccs3)n2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H21N5O2S/c1-12-9-15(13(2)22(12)10-14-5-3-7-25-14)16(24)11-23-20-18(19-21-23)17-6-4-8-26-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAOMBTYDXSUQTLH-AWEZNQCLSA-N
XLogP2.88
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 8832879) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3cccs3)n2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is AOMBTYDXSUQTLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12-9-15(13(2)22(12)10-14-5-3-7-25-14)16(24)11-23-20-18(19-21-23)17-6-4-8-26-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 371.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 8832879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).