3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

C25H23ClN2O4S — CID 68985818

IUPAC3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1Sc1ccc(C=CC(=O)N2CCN(C(=O)c3ccoc3)CC2)c(Cl)c1
InChIInChI=1S/C25H23ClN2O4S/c1-31-22-4-2-3-5-23(22)33-20-8-6-18(21(26)16-20)7-9-24(29)27-11-13-28(14-12-27)25(30)19-10-15-32-17-19/h2-10,15-17H,11-14H2,1H3
InChIKeyPJBVYFNGWKHNBV-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.09
Rot. Bonds6

About 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 68985818) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID68985818
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1Sc1ccc(C=CC(=O)N2CCN(C(=O)c3ccoc3)CC2)c(Cl)c1
InChIInChI=1S/C25H23ClN2O4S/c1-31-22-4-2-3-5-23(22)33-20-8-6-18(21(26)16-20)7-9-24(29)27-11-13-28(14-12-27)25(30)19-10-15-32-17-19/h2-10,15-17H,11-14H2,1H3
InChIKeyPJBVYFNGWKHNBV-UHFFFAOYSA-N
XLogP5.09
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 68984516
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 143445305
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 32531189
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 55551303
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10482211
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 68985818) is 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is COc1ccccc1Sc1ccc(C=CC(=O)N2CCN(C(=O)c3ccoc3)CC2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PJBVYFNGWKHNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-31-22-4-2-3-5-23(22)33-20-8-6-18(21(26)16-20)7-9-24(29)27-11-13-28(14-12-27)25(30)19-10-15-32-17-19/h2-10,15-17H,11-14H2,1H3.
What are the key properties of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 482.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68985818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).