N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide

C11H10BrClN2OS — CID 78985811

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCc1sccc1Br
InChIInChI=1S/C11H10BrClN2OS/c1-15-6-7(13)4-9(15)11(16)14-5-10-8(12)2-3-17-10/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyJXNTXAPNKBWJQZ-UHFFFAOYSA-N
MW333.64 g/mol
LogP3.43
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide

N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide (PubChem CID 78985811) has the molecular formula C11H10BrClN2OS and a molecular weight of 333.64 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide
PubChem CID78985811
Molecular FormulaC11H10BrClN2OS
Molecular Weight333.64 g/mol
Exact Mass331.94
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCc1sccc1Br
InChIInChI=1S/C11H10BrClN2OS/c1-15-6-7(13)4-9(15)11(16)14-5-10-8(12)2-3-17-10/h2-4,6H,5H2,1H3,(H,14,16)
InChIKeyJXNTXAPNKBWJQZ-UHFFFAOYSA-N
XLogP3.43
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide (CID 78985811) is N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The InChIKey is JXNTXAPNKBWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2OS/c1-15-6-7(13)4-9(15)11(16)14-5-10-8(12)2-3-17-10/h2-4,6H,5H2,1H3,(H,14,16).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide?
N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide has a molecular weight of 333.64 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-chloro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 78985811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).