3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide

C21H23N3O4S2 — CID 4650029

IUPAC3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-28-19-7-3-2-6-16(19)8-13-20(25)23-21(29)22-17-9-11-18(12-10-17)30(26,27)24-14-4-5-15-24/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,25,29)
InChIKeyMIOJMJHNMUCOJJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.01
Rot. Bonds6

About 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide

3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 4650029) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
PubChem CID4650029
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-28-19-7-3-2-6-16(19)8-13-20(25)23-21(29)22-17-9-11-18(12-10-17)30(26,27)24-14-4-5-15-24/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,25,29)
InChIKeyMIOJMJHNMUCOJJ-UHFFFAOYSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
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)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4036400
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide (CID 4650029) is 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is MIOJMJHNMUCOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-28-19-7-3-2-6-16(19)8-13-20(25)23-21(29)22-17-9-11-18(12-10-17)30(26,27)24-14-4-5-15-24/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,25,29).
What are the key properties of 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 445.57 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4650029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).