N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C28H20BrN3O4S — CID 17317188

IUPACN-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc2ccccc2c1Br
InChIInChI=1S/C28H20BrN3O4S/c1-35-25-21(14-16-6-2-4-8-20(16)24(25)29)26(33)32-28(37)31-19-12-10-18(11-13-19)30-27(34)23-15-17-7-3-5-9-22(17)36-23/h2-15H,1H3,(H,30,34)(H2,31,32,33,37)
InChIKeyJBOISGHHDPZTCI-UHFFFAOYSA-N
MW574.46 g/mol
LogP6.74
Rot. Bonds5

About N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17317188) has the molecular formula C28H20BrN3O4S and a molecular weight of 574.46 g/mol. Its IUPAC name is N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17317188
Molecular FormulaC28H20BrN3O4S
Molecular Weight574.46 g/mol
Exact Mass573.04
IUPAC NameN-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc2ccccc2c1Br
InChIInChI=1S/C28H20BrN3O4S/c1-35-25-21(14-16-6-2-4-8-20(16)24(25)29)26(33)32-28(37)31-19-12-10-18(11-13-19)30-27(34)23-15-17-7-3-5-9-22(17)36-23/h2-15H,1H3,(H,30,34)(H2,31,32,33,37)
InChIKeyJBOISGHHDPZTCI-UHFFFAOYSA-N
XLogP6.74
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315466
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17317188) is N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc2ccccc2c1Br.
What is the InChIKey of N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is JBOISGHHDPZTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O4S/c1-35-25-21(14-16-6-2-4-8-20(16)24(25)29)26(33)32-28(37)31-19-12-10-18(11-13-19)30-27(34)23-15-17-7-3-5-9-22(17)36-23/h2-15H,1H3,(H,30,34)(H2,31,32,33,37).
What are the key properties of N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 574.46 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17317188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).