N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

C23H21N3O5S — CID 17109707

IUPACN-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1
InChIInChI=1S/C23H21N3O5S/c1-29-17-9-5-15(6-10-17)7-12-21(27)26-23(32)25-18-14-16(8-11-19(18)30-2)24-22(28)20-4-3-13-31-20/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,32)/b12-7+
InChIKeyDXOOMEGFTSEGOW-KPKJPENVSA-N
MW451.50 g/mol
LogP4.08
Rot. Bonds7

About N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 17109707) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID17109707
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1
InChIInChI=1S/C23H21N3O5S/c1-29-17-9-5-15(6-10-17)7-12-21(27)26-23(32)25-18-14-16(8-11-19(18)30-2)24-22(28)20-4-3-13-31-20/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,32)/b12-7+
InChIKeyDXOOMEGFTSEGOW-KPKJPENVSA-N
XLogP4.08
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.08
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-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17098474
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 17317199
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 2231983
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-methoxyphenyl]furan-2-carboxamide
CID 1091667
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 17109707) is N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1.
What is the InChIKey of N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is DXOOMEGFTSEGOW-KPKJPENVSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-29-17-9-5-15(6-10-17)7-12-21(27)26-23(32)25-18-14-16(8-11-19(18)30-2)24-22(28)20-4-3-13-31-20/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,32)/b12-7+.
What are the key properties of N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17109707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).