4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid

C20H14BrClN2O4S — CID 17114232

IUPAC4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc2ccccc2c1Br
InChIInChI=1S/C20H14BrClN2O4S/c1-28-17-14(8-10-4-2-3-5-12(10)16(17)21)18(25)24-20(29)23-11-6-7-13(19(26)27)15(22)9-11/h2-9H,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeySKQGONOCDHZORK-UHFFFAOYSA-N
MW493.77 g/mol
LogP5.09
Rot. Bonds4

About 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid

4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid (PubChem CID 17114232) has the molecular formula C20H14BrClN2O4S and a molecular weight of 493.77 g/mol. Its IUPAC name is 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
PubChem CID17114232
Molecular FormulaC20H14BrClN2O4S
Molecular Weight493.77 g/mol
Exact Mass491.95
IUPAC Name4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc2ccccc2c1Br
InChIInChI=1S/C20H14BrClN2O4S/c1-28-17-14(8-10-4-2-3-5-12(10)16(17)21)18(25)24-20(29)23-11-6-7-13(19(26)27)15(22)9-11/h2-9H,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeySKQGONOCDHZORK-UHFFFAOYSA-N
XLogP5.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315466
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid (CID 17114232) is 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid is COc1c(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc2ccccc2c1Br.
What is the InChIKey of 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
The InChIKey is SKQGONOCDHZORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O4S/c1-28-17-14(8-10-4-2-3-5-12(10)16(17)21)18(25)24-20(29)23-11-6-7-13(19(26)27)15(22)9-11/h2-9H,1H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid?
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid has a molecular weight of 493.77 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17114232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).