3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide

C15H17BrN2OS2 — CID 114889327

IUPAC3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CCSCC2)sc2cccc(Br)c12
InChIInChI=1S/C15H17BrN2OS2/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-8-9-4-6-20-7-5-9/h1-3,9H,4-8,17H2,(H,18,19)
InChIKeySFQVQJOFEHIFTG-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.12
Rot. Bonds3

About 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114889327) has the molecular formula C15H17BrN2OS2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID114889327
Molecular FormulaC15H17BrN2OS2
Molecular Weight385.35 g/mol
Exact Mass384.00
IUPAC Name3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CCSCC2)sc2cccc(Br)c12
InChIInChI=1S/C15H17BrN2OS2/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-8-9-4-6-20-7-5-9/h1-3,9H,4-8,17H2,(H,18,19)
InChIKeySFQVQJOFEHIFTG-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
(3-amino-4-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888933

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 114889327) is 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC2CCSCC2)sc2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SFQVQJOFEHIFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS2/c16-10-2-1-3-11-12(10)13(17)14(21-11)15(19)18-8-9-4-6-20-7-5-9/h1-3,9H,4-8,17H2,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).