methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate

C15H19NO4S — CID 21252918

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)9-5-7-11-8-6-10-21-11/h6,8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyHUVMOKRNSUGWPD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate (PubChem CID 21252918) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate
PubChem CID21252918
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)9-5-7-11-8-6-10-21-11/h6,8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyHUVMOKRNSUGWPD-UHFFFAOYSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate (CID 21252918) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate is COC(=O)C(CC#Cc1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate?
The InChIKey is HUVMOKRNSUGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)9-5-7-11-8-6-10-21-11/h6,8,10,12H,9H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate has a molecular weight of 309.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate is sourced from PubChem (CID 21252918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).