1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea

C22H25N3O5S2 — CID 175452644

IUPAC1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea
SMILESCC(c1ccc2c(c1NC(=O)NS(=O)(=O)c1sc(C(C)(O)CO)cc1C#N)CC2)C1CC1
InChIInChI=1S/C22H25N3O5S2/c1-12(13-3-4-13)16-7-5-14-6-8-17(14)19(16)24-21(27)25-32(29,30)20-15(10-23)9-18(31-20)22(2,28)11-26/h5,7,9,12-13,26,28H,3-4,6,8,11H2,1-2H3,(H2,24,25,27)
InChIKeyUFCUSZHTVZSIEO-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea

1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea (PubChem CID 175452644) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea.

Molecular Properties

Compound Name1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea
PubChem CID175452644
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea
SMILESCC(c1ccc2c(c1NC(=O)NS(=O)(=O)c1sc(C(C)(O)CO)cc1C#N)CC2)C1CC1
InChIInChI=1S/C22H25N3O5S2/c1-12(13-3-4-13)16-7-5-14-6-8-17(14)19(16)24-21(27)25-32(29,30)20-15(10-23)9-18(31-20)22(2,28)11-26/h5,7,9,12-13,26,28H,3-4,6,8,11H2,1-2H3,(H2,24,25,27)
InChIKeyUFCUSZHTVZSIEO-UHFFFAOYSA-N
XLogP2.94
TPSA139.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea with MolForge

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Related Compounds

1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511695
1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)urea
CID 156697118
2-(aminosulfonimidoyl)-N-[5-[(1S)-1-cyclopropylethyl]-2,3-dihydro-1H-inden-4-yl]-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)furan-3-carboxamide
CID 167430787
1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 156697115
1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 156857503
1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
CID 164927406
CID 174030809
CID 174030809
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-1-hydroxypropan-2-yl]pyrazol-3-yl]sulfonylurea
CID 142587969
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511673
1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
CID 138571866
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
CID 122480722
2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
CID 175103449

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea?
The IUPAC name of 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea (CID 175452644) is 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea.
What is the SMILES notation for 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea?
The canonical SMILES for 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea is CC(c1ccc2c(c1NC(=O)NS(=O)(=O)c1sc(C(C)(O)CO)cc1C#N)CC2)C1CC1.
What is the InChIKey of 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea?
The InChIKey is UFCUSZHTVZSIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-12(13-3-4-13)16-7-5-14-6-8-17(14)19(16)24-21(27)25-32(29,30)20-15(10-23)9-18(31-20)22(2,28)11-26/h5,7,9,12-13,26,28H,3-4,6,8,11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea?
1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea has a molecular weight of 475.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea is sourced from PubChem (CID 175452644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).