2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H20BrN3O3S2 — CID 55884314

IUPAC2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2)C(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O3S2/c1-22(18(25)12-7-8-13(19)26-12)9-14(23)21-17-15(16(20)24)10-5-3-2-4-6-11(10)27-17/h7-8H,2-6,9H2,1H3,(H2,20,24)(H,21,23)
InChIKeyXLVZQOCNPSBYKY-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.65
Rot. Bonds5

About 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 55884314) has the molecular formula C18H20BrN3O3S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID55884314
Molecular FormulaC18H20BrN3O3S2
Molecular Weight470.41 g/mol
Exact Mass469.01
IUPAC Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2)C(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O3S2/c1-22(18(25)12-7-8-13(19)26-12)9-14(23)21-17-15(16(20)24)10-5-3-2-4-6-11(10)27-17/h7-8H,2-6,9H2,1H3,(H2,20,24)(H,21,23)
InChIKeyXLVZQOCNPSBYKY-UHFFFAOYSA-N
XLogP3.65
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(5-bromothiophene-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4061766
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3360440
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 55884314) is 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CN(CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2)C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is XLVZQOCNPSBYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S2/c1-22(18(25)12-7-8-13(19)26-12)9-14(23)21-17-15(16(20)24)10-5-3-2-4-6-11(10)27-17/h7-8H,2-6,9H2,1H3,(H2,20,24)(H,21,23).
What are the key properties of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 55884314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).