N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

C26H19Cl2N3O5S — CID 17317199

IUPACN-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C26H19Cl2N3O5S/c1-34-22-7-4-18(29-25(33)23-3-2-10-35-23)14-20(22)30-26(37)31-24(32)9-6-19-5-8-21(36-19)15-11-16(27)13-17(28)12-15/h2-14H,1H3,(H,29,33)(H2,30,31,32,37)/b9-6+
InChIKeyNUABMJQFPXAUOI-RMKNXTFCSA-N
MW556.43 g/mol
LogP6.63
Rot. Bonds7

About N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (PubChem CID 17317199) has the molecular formula C26H19Cl2N3O5S and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
PubChem CID17317199
Molecular FormulaC26H19Cl2N3O5S
Molecular Weight556.43 g/mol
Exact Mass555.04
IUPAC NameN-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C26H19Cl2N3O5S/c1-34-22-7-4-18(29-25(33)23-3-2-10-35-23)14-20(22)30-26(37)31-24(32)9-6-19-5-8-21(36-19)15-11-16(27)13-17(28)12-15/h2-14H,1H3,(H,29,33)(H2,30,31,32,37)/b9-6+
InChIKeyNUABMJQFPXAUOI-RMKNXTFCSA-N
XLogP6.63
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114368
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315804
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (CID 17317199) is N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The InChIKey is NUABMJQFPXAUOI-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5S/c1-34-22-7-4-18(29-25(33)23-3-2-10-35-23)14-20(22)30-26(37)31-24(32)9-6-19-5-8-21(36-19)15-11-16(27)13-17(28)12-15/h2-14H,1H3,(H,29,33)(H2,30,31,32,37)/b9-6+.
What are the key properties of N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide has a molecular weight of 556.43 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 17317199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).