2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide

C16H23N3O2S — CID 14306929

IUPAC2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCNC(=O)c2cccs2)C(C)(C)N1
InChIInChI=1S/C16H23N3O2S/c1-15(2)10-11(16(3,4)19-15)13(20)17-7-8-18-14(21)12-6-5-9-22-12/h5-6,9-10,19H,7-8H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyAQCPZYVMWPPUPO-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.68
Rot. Bonds5

About 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 14306929) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID14306929
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCNC(=O)c2cccs2)C(C)(C)N1
InChIInChI=1S/C16H23N3O2S/c1-15(2)10-11(16(3,4)19-15)13(20)17-7-8-18-14(21)12-6-5-9-22-12/h5-6,9-10,19H,7-8H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyAQCPZYVMWPPUPO-UHFFFAOYSA-N
XLogP1.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide (CID 14306929) is 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCNC(=O)c2cccs2)C(C)(C)N1.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is AQCPZYVMWPPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-15(2)10-11(16(3,4)19-15)13(20)17-7-8-18-14(21)12-6-5-9-22-12/h5-6,9-10,19H,7-8H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[2-(thiophene-2-carbonylamino)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 14306929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).