3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide

C15H13BrN2OS2 — CID 107932455

IUPAC3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCc3sccc3Br)c(N)c2c1
InChIInChI=1S/C15H13BrN2OS2/c1-8-2-3-11-9(6-8)13(17)14(21-11)15(19)18-7-12-10(16)4-5-20-12/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyOMENIOHMZOCHKU-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.55
Rot. Bonds3

About 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide

3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107932455) has the molecular formula C15H13BrN2OS2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID107932455
Molecular FormulaC15H13BrN2OS2
Molecular Weight381.32 g/mol
Exact Mass379.97
IUPAC Name3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCc3sccc3Br)c(N)c2c1
InChIInChI=1S/C15H13BrN2OS2/c1-8-2-3-11-9(6-8)13(17)14(21-11)15(19)18-7-12-10(16)4-5-20-12/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyOMENIOHMZOCHKU-UHFFFAOYSA-N
XLogP4.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-amino-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107932277
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-methyl-1-benzothiophene-2-carboxamide
CID 107932202
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932219
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105
3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429
3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 107932588
3-amino-N-(2-methoxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932602
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106174309
3-amino-5-methyl-N-(2-thiophen-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 107932272
N-[(3-bromothiophen-2-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 78985898

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide (CID 107932455) is 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2sc(C(=O)NCc3sccc3Br)c(N)c2c1.
What is the InChIKey of 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is OMENIOHMZOCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS2/c1-8-2-3-11-9(6-8)13(17)14(21-11)15(19)18-7-12-10(16)4-5-20-12/h2-6H,7,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 381.32 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromothiophen-2-yl)methyl]-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107932455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).