N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide

C26H25BrN2O2S2 — CID 166377832

IUPACN-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide
SMILESCSc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2(c3ccc(Br)cc3)CCC2)s1
InChIInChI=1S/C26H25BrN2O2S2/c1-32-22-12-11-21(33-22)24(30)29-23-19-6-3-2-5-16(19)15-20(23)28-25(31)26(13-4-14-26)17-7-9-18(27)10-8-17/h2-3,5-12,20,23H,4,13-15H2,1H3,(H,28,31)(H,29,30)/t20-,23-/m1/s1
InChIKeyYQEJVGOKPIWZRY-NFBKMPQASA-N
MW541.54 g/mol
LogP5.87
Rot. Bonds6

About N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide

N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide (PubChem CID 166377832) has the molecular formula C26H25BrN2O2S2 and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide
PubChem CID166377832
Molecular FormulaC26H25BrN2O2S2
Molecular Weight541.54 g/mol
Exact Mass540.05
IUPAC NameN-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide
SMILESCSc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2(c3ccc(Br)cc3)CCC2)s1
InChIInChI=1S/C26H25BrN2O2S2/c1-32-22-12-11-21(33-22)24(30)29-23-19-6-3-2-5-16(19)15-20(23)28-25(31)26(13-4-14-26)17-7-9-18(27)10-8-17/h2-3,5-12,20,23H,4,13-15H2,1H3,(H,28,31)(H,29,30)/t20-,23-/m1/s1
InChIKeyYQEJVGOKPIWZRY-NFBKMPQASA-N
XLogP5.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide
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1-(2-methoxyphenyl)-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]cyclopropane-1-carboxamide
CID 154870946
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-ethylthiophene-2-carboxamide
CID 114312817
1-(4-bromophenyl)-N-(3-methylpiperidin-4-yl)cyclopentane-1-carboxamide
CID 120553584
1-(4-bromophenyl)-N-(3-methylpiperidin-4-yl)cyclopentane-1-carboxamide;hydrochloride
CID 120553583
4,5-dibromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 61367590
4,5-dibromo-N-(2-chloro-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 114302056
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylthiolane-2-carboxamide
CID 114312888
N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 166392744
1-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclopentyl]cyclopropane-1-carboxamide
CID 103751443
[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 112812751
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103860624

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide (CID 166377832) is N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide is CSc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2(c3ccc(Br)cc3)CCC2)s1.
What is the InChIKey of N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide?
The InChIKey is YQEJVGOKPIWZRY-NFBKMPQASA-N. The full InChI is InChI=1S/C26H25BrN2O2S2/c1-32-22-12-11-21(33-22)24(30)29-23-19-6-3-2-5-16(19)15-20(23)28-25(31)26(13-4-14-26)17-7-9-18(27)10-8-17/h2-3,5-12,20,23H,4,13-15H2,1H3,(H,28,31)(H,29,30)/t20-,23-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide?
N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide has a molecular weight of 541.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 166377832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).