2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21BrN2O3S — CID 17051471

IUPAC2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H21BrN2O3S/c1-10(2)25-14-8-7-11(20)9-13(14)18(24)22-19-16(17(21)23)12-5-3-4-6-15(12)26-19/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyVLQOMLWASJIPDV-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.53
Rot. Bonds5

About 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17051471) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17051471
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H21BrN2O3S/c1-10(2)25-14-8-7-11(20)9-13(14)18(24)22-19-16(17(21)23)12-5-3-4-6-15(12)26-19/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyVLQOMLWASJIPDV-UHFFFAOYSA-N
XLogP4.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051461
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
2-[(5-chloro-2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1239727
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17051471) is 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VLQOMLWASJIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-10(2)25-14-8-7-11(20)9-13(14)18(24)22-19-16(17(21)23)12-5-3-4-6-15(12)26-19/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17051471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).