N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C23H17N3O4S — CID 22779451

IUPACN-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H17N3O4S/c27-21(12-11-18-5-3-13-29-18)26-23(31)25-17-9-7-16(8-10-17)24-22(28)20-14-15-4-1-2-6-19(15)30-20/h1-14H,(H,24,28)(H2,25,26,27,31)/b12-11+
InChIKeyNGQRSGCGZHGZGW-VAWYXSNFSA-N
MW431.47 g/mol
LogP4.80
Rot. Bonds5

About N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 22779451) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID22779451
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC NameN-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H17N3O4S/c27-21(12-11-18-5-3-13-29-18)26-23(31)25-17-9-7-16(8-10-17)24-22(28)20-14-15-4-1-2-6-19(15)30-20/h1-14H,(H,24,28)(H2,25,26,27,31)/b12-11+
InChIKeyNGQRSGCGZHGZGW-VAWYXSNFSA-N
XLogP4.80
TPSA96.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315804
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
(Z)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2202149
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 22779451) is N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is NGQRSGCGZHGZGW-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H17N3O4S/c27-21(12-11-18-5-3-13-29-18)26-23(31)25-17-9-7-16(8-10-17)24-22(28)20-14-15-4-1-2-6-19(15)30-20/h1-14H,(H,24,28)(H2,25,26,27,31)/b12-11+.
What are the key properties of N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 22779451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).