4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide

C12H14BrN3OS — CID 114138973

IUPAC4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-16-7-8(14)6-10(16)12(17)15-5-4-9-2-3-11(13)18-9/h2-3,6-7H,4-5,14H2,1H3,(H,15,17)
InChIKeySYQKMRSPHGKMBJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.40
Rot. Bonds4

About 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide

4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 114138973) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID114138973
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-16-7-8(14)6-10(16)12(17)15-5-4-9-2-3-11(13)18-9/h2-3,6-7H,4-5,14H2,1H3,(H,15,17)
InChIKeySYQKMRSPHGKMBJ-UHFFFAOYSA-N
XLogP2.40
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
4-amino-1-methyl-N-(2-pyridin-4-ylethyl)pyrrole-2-carboxamide
CID 54943729
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 106033536
4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937
N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethylpyrazole-4-carboxamide
CID 71931193
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119276581
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 85397824
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzamide
CID 103773107
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
CID 104877746

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide (CID 114138973) is 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(N)cc1C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is SYQKMRSPHGKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-16-7-8(14)6-10(16)12(17)15-5-4-9-2-3-11(13)18-9/h2-3,6-7H,4-5,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide?
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 114138973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).