1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea

C25H31ClN2O3S — CID 155578102

IUPAC1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea
SMILESCC(C)(O)C1CCC(c2ccc(SNC(=O)Nc3c4c(c(Cl)c5c3CCC5)CCC4)o2)C1
InChIInChI=1S/C25H31ClN2O3S/c1-25(2,30)15-10-9-14(13-15)20-11-12-21(31-20)32-28-24(29)27-23-18-7-3-5-16(18)22(26)17-6-4-8-19(17)23/h11-12,14-15,30H,3-10,13H2,1-2H3,(H2,27,28,29)
InChIKeyLFRFNDKDMJABIX-UHFFFAOYSA-N
MW475.05 g/mol
LogP6.39
Rot. Bonds5

About 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea

1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea (PubChem CID 155578102) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea.

Molecular Properties

Compound Name1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea
PubChem CID155578102
Molecular FormulaC25H31ClN2O3S
Molecular Weight475.05 g/mol
Exact Mass474.17
IUPAC Name1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea
SMILESCC(C)(O)C1CCC(c2ccc(SNC(=O)Nc3c4c(c(Cl)c5c3CCC5)CCC4)o2)C1
InChIInChI=1S/C25H31ClN2O3S/c1-25(2,30)15-10-9-14(13-15)20-11-12-21(31-20)32-28-24(29)27-23-18-7-3-5-16(18)22(26)17-6-4-8-19(17)23/h11-12,14-15,30H,3-10,13H2,1-2H3,(H2,27,28,29)
InChIKeyLFRFNDKDMJABIX-UHFFFAOYSA-N
XLogP6.39
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.05
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea with MolForge

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Related Compounds

1-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfanyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155577695
1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
CID 153337559
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
CID 170717762
3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide
CID 155744604
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
2-cyclopropyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoic acid
CID 61186056
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;sulfane
CID 161368577
1-[2-(4-chlorophenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea?
The IUPAC name of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea (CID 155578102) is 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea.
What is the SMILES notation for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea?
The canonical SMILES for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea is CC(C)(O)C1CCC(c2ccc(SNC(=O)Nc3c4c(c(Cl)c5c3CCC5)CCC4)o2)C1.
What is the InChIKey of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea?
The InChIKey is LFRFNDKDMJABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3S/c1-25(2,30)15-10-9-14(13-15)20-11-12-21(31-20)32-28-24(29)27-23-18-7-3-5-16(18)22(26)17-6-4-8-19(17)23/h11-12,14-15,30H,3-10,13H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea?
1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea has a molecular weight of 475.05 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[3-(2-hydroxypropan-2-yl)cyclopentyl]furan-2-yl]sulfanylurea is sourced from PubChem (CID 155578102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).