3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid

C16H14N2O5S — CID 17099408

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H14N2O5S/c1-22-13-6-4-10(15(20)21)9-12(13)17-16(24)18-14(19)7-5-11-3-2-8-23-11/h2-9H,1H3,(H,20,21)(H2,17,18,19,24)/b7-5+
InChIKeyUESAQPWCTQZNOU-FNORWQNLSA-N
MW346.36 g/mol
LogP2.51
Rot. Bonds5

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 17099408) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
PubChem CID17099408
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H14N2O5S/c1-22-13-6-4-10(15(20)21)9-12(13)17-16(24)18-14(19)7-5-11-3-2-8-23-11/h2-9H,1H3,(H,20,21)(H2,17,18,19,24)/b7-5+
InChIKeyUESAQPWCTQZNOU-FNORWQNLSA-N
XLogP2.51
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.51
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'}

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Related Compounds

(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate
CID 7372507
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid (CID 17099408) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccco1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is UESAQPWCTQZNOU-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-22-13-6-4-10(15(20)21)9-12(13)17-16(24)18-14(19)7-5-11-3-2-8-23-11/h2-9H,1H3,(H,20,21)(H2,17,18,19,24)/b7-5+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid has a molecular weight of 346.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17099408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).