4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide

C21H22N2O2S — CID 1485098

IUPAC4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)16-8-6-14(7-9-16)19(24)15-11-18(22-12-15)20(25)23-13-17-5-4-10-26-17/h4-12,22H,13H2,1-3H3,(H,23,25)
InChIKeyABCFHBLEYYCQHT-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.53
Rot. Bonds5

About 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide

4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 1485098) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID1485098
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)16-8-6-14(7-9-16)19(24)15-11-18(22-12-15)20(25)23-13-17-5-4-10-26-17/h4-12,22H,13H2,1-3H3,(H,23,25)
InChIKeyABCFHBLEYYCQHT-UHFFFAOYSA-N
XLogP4.53
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide (CID 1485098) is 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide is CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ABCFHBLEYYCQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-21(2,3)16-8-6-14(7-9-16)19(24)15-11-18(22-12-15)20(25)23-13-17-5-4-10-26-17/h4-12,22H,13H2,1-3H3,(H,23,25).
What are the key properties of 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 1485098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).