1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea

C45H54N4O9S3 — CID 167266841

IUPAC1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
SMILESC=C(c1c(C)cc2c(c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)CCC2C1CCC1Cc1ccc2c(c1NC(=O)NS(=O)(=O)c1ccc(C(C)(C)O)s1)CCC2)C1CC1
InChIInChI=1S/C45H54N4O9S3/c1-24-20-35-33(16-17-34(35)41(39(24)25(2)26-10-11-26)47-43(51)48-60(54,55)37-22-30(23-58-37)44(3,4)52)31-15-14-28(31)21-29-13-12-27-8-7-9-32(27)40(29)46-42(50)49-61(56,57)38-19-18-36(59-38)45(5,6)53/h12-13,18-20,22-23,26,28,31,33,52-53H,2,7-11,14-17,21H2,1,3-6H3,(H2,46,49,50)(H2,47,48,51)
InChIKeyFYJYCZBZAZYQRB-UHFFFAOYSA-N
MW891.15 g/mol
LogP8.34
Rot. Bonds13

About 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea

1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea (PubChem CID 167266841) has the molecular formula C45H54N4O9S3 and a molecular weight of 891.15 g/mol. Its IUPAC name is 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
PubChem CID167266841
Molecular FormulaC45H54N4O9S3
Molecular Weight891.15 g/mol
Exact Mass890.31
IUPAC Name1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
SMILESC=C(c1c(C)cc2c(c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)CCC2C1CCC1Cc1ccc2c(c1NC(=O)NS(=O)(=O)c1ccc(C(C)(C)O)s1)CCC2)C1CC1
InChIInChI=1S/C45H54N4O9S3/c1-24-20-35-33(16-17-34(35)41(39(24)25(2)26-10-11-26)47-43(51)48-60(54,55)37-22-30(23-58-37)44(3,4)52)31-15-14-28(31)21-29-13-12-27-8-7-9-32(27)40(29)46-42(50)49-61(56,57)38-19-18-36(59-38)45(5,6)53/h12-13,18-20,22-23,26,28,31,33,52-53H,2,7-11,14-17,21H2,1,3-6H3,(H2,46,49,50)(H2,47,48,51)
InChIKeyFYJYCZBZAZYQRB-UHFFFAOYSA-N
XLogP8.34
TPSA204.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 58.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea with MolForge

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Related Compounds

CID 174030789
CID 174030789
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
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
CID 122480722
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
CID 166572614
1-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190
CID 174030809
CID 174030809
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-furo[2,3-f][1]benzofuran-4-yl-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
CID 122499932
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159281901
1-[[[tert-butyl(dimethyl)silyl]amino]-[4-(2-hydroxypropan-2-yl)furan-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154662170
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea (CID 167266841) is 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea is C=C(c1c(C)cc2c(c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)CCC2C1CCC1Cc1ccc2c(c1NC(=O)NS(=O)(=O)c1ccc(C(C)(C)O)s1)CCC2)C1CC1.
What is the InChIKey of 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The InChIKey is FYJYCZBZAZYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O9S3/c1-24-20-35-33(16-17-34(35)41(39(24)25(2)26-10-11-26)47-43(51)48-60(54,55)37-22-30(23-58-37)44(3,4)52)31-15-14-28(31)21-29-13-12-27-8-7-9-32(27)40(29)46-42(50)49-61(56,57)38-19-18-36(59-38)45(5,6)53/h12-13,18-20,22-23,26,28,31,33,52-53H,2,7-11,14-17,21H2,1,3-6H3,(H2,46,49,50)(H2,47,48,51).
What are the key properties of 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea has a molecular weight of 891.15 g/mol, XLogP of 8.34, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-[5-(1-cyclopropylethenyl)-4-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoylamino]-6-methyl-2,3-dihydro-1H-inden-1-yl]cyclobutyl]methyl]-2,3-dihydro-1H-inden-4-yl]-3-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 167266841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).