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

C23H28N2O3S — CID 155577695

IUPAC1-[(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
SMILESCc1c2c(c(NC(=O)NSc3cc4c(o3)CCCC4(C)O)c3c1CCC3)CCC2
InChIInChI=1S/C23H28N2O3S/c1-13-14-6-3-8-16(14)21(17-9-4-7-15(13)17)24-22(26)25-29-20-12-18-19(28-20)10-5-11-23(18,2)27/h12,27H,3-11H2,1-2H3,(H2,24,25,26)
InChIKeySNRFCFFFLKMXGK-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.94
Rot. Bonds3

About 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

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 (PubChem CID 155577695) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155577695
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-[(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
SMILESCc1c2c(c(NC(=O)NSc3cc4c(o3)CCCC4(C)O)c3c1CCC3)CCC2
InChIInChI=1S/C23H28N2O3S/c1-13-14-6-3-8-16(14)21(17-9-4-7-15(13)17)24-22(26)25-29-20-12-18-19(28-20)10-5-11-23(18,2)27/h12,27H,3-11H2,1-2H3,(H2,24,25,26)
InChIKeySNRFCFFFLKMXGK-UHFFFAOYSA-N
XLogP4.94
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
CID 155577891
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
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
3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid
CID 155577963
acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
CID 155577737
N-(6-amino-2,3-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 43548027
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
methyl 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-3-methylfuran-2-carboxylate
CID 170717762
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 145139672
5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
CID 170717755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(NC(=O)NSc3cc4c(o3)CCCC4(C)O)c3c1CCC3)CCC2.
What is the InChIKey of 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?
The InChIKey is SNRFCFFFLKMXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-13-14-6-3-8-16(14)21(17-9-4-7-15(13)17)24-22(26)25-29-20-12-18-19(28-20)10-5-11-23(18,2)27/h12,27H,3-11H2,1-2H3,(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 412.56 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155577695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).