N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide

C18H20BrN3OS2 — CID 24631782

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide
SMILESCc1nc(-c2cc(C)n(CC(=O)N(C)Cc3ccc(Br)s3)c2C)cs1
InChIInChI=1S/C18H20BrN3OS2/c1-11-7-15(16-10-24-13(3)20-16)12(2)22(11)9-18(23)21(4)8-14-5-6-17(19)25-14/h5-7,10H,8-9H2,1-4H3
InChIKeyCSKSQCXTWSMDBC-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.02
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide (PubChem CID 24631782) has the molecular formula C18H20BrN3OS2 and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide
PubChem CID24631782
Molecular FormulaC18H20BrN3OS2
Molecular Weight438.42 g/mol
Exact Mass437.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide
SMILESCc1nc(-c2cc(C)n(CC(=O)N(C)Cc3ccc(Br)s3)c2C)cs1
InChIInChI=1S/C18H20BrN3OS2/c1-11-7-15(16-10-24-13(3)20-16)12(2)22(11)9-18(23)21(4)8-14-5-6-17(19)25-14/h5-7,10H,8-9H2,1-4H3
InChIKeyCSKSQCXTWSMDBC-UHFFFAOYSA-N
XLogP5.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide (CID 24631782) is N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide is Cc1nc(-c2cc(C)n(CC(=O)N(C)Cc3ccc(Br)s3)c2C)cs1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide?
The InChIKey is CSKSQCXTWSMDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS2/c1-11-7-15(16-10-24-13(3)20-16)12(2)22(11)9-18(23)21(4)8-14-5-6-17(19)25-14/h5-7,10H,8-9H2,1-4H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide has a molecular weight of 438.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-methylacetamide is sourced from PubChem (CID 24631782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).