(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide

C26H20N2O4S — CID 2198684

IUPAC(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C26H20N2O4S/c1-31-21-12-9-17(10-13-21)11-14-24(29)28-26(33)27-20-7-4-6-18(15-20)22-16-19-5-2-3-8-23(19)32-25(22)30/h2-16H,1H3,(H2,27,28,29,33)/b14-11+
InChIKeyAXMSEXKVUYROHM-SDNWHVSQSA-N
MW456.52 g/mol
LogP4.99
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 2198684) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID2198684
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C26H20N2O4S/c1-31-21-12-9-17(10-13-21)11-14-24(29)28-26(33)27-20-7-4-6-18(15-20)22-16-19-5-2-3-8-23(19)32-25(22)30/h2-16H,1H3,(H2,27,28,29,33)/b14-11+
InChIKeyAXMSEXKVUYROHM-SDNWHVSQSA-N
XLogP4.99
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17115785
N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
CID 3126595
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
CID 7094818
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide (CID 2198684) is (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is AXMSEXKVUYROHM-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-31-21-12-9-17(10-13-21)11-14-24(29)28-26(33)27-20-7-4-6-18(15-20)22-16-19-5-2-3-8-23(19)32-25(22)30/h2-16H,1H3,(H2,27,28,29,33)/b14-11+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 456.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2198684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).