2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

C19H15ClN2O2S2 — CID 76854198

IUPAC2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCC#CCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H15ClN2O2S2/c1-3-4-9-26-19-21-16(12-14-6-5-10-25-14)18(23)22(19)13-7-8-17(24-2)15(20)11-13/h5-8,10-12H,9H2,1-2H3
InChIKeyMLEMCTKTIWKNGS-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.91
Rot. Bonds4

About 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 76854198) has the molecular formula C19H15ClN2O2S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID76854198
Molecular FormulaC19H15ClN2O2S2
Molecular Weight402.93 g/mol
Exact Mass402.03
IUPAC Name2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCC#CCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H15ClN2O2S2/c1-3-4-9-26-19-21-16(12-14-6-5-10-25-14)18(23)22(19)13-7-8-17(24-2)15(20)11-13/h5-8,10-12H,9H2,1-2H3
InChIKeyMLEMCTKTIWKNGS-UHFFFAOYSA-N
XLogP4.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 18074784
(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 24577018
(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 60524550
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4811857
(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 2485428
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2680958
(5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 35356293
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 3511191
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 4537464
3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 71954602
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 24621852
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 3532149

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 76854198) is 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is CC#CCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is MLEMCTKTIWKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S2/c1-3-4-9-26-19-21-16(12-14-6-5-10-25-14)18(23)22(19)13-7-8-17(24-2)15(20)11-13/h5-8,10-12H,9H2,1-2H3.
What are the key properties of 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 402.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylsulfanyl-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 76854198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).