3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide

C25H27N3O3S — CID 145139690

IUPAC3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C25H27N3O3S/c1-2-15-26-23(29)14-11-17-9-12-20(13-10-17)32(31)28-25(30)27-24-21-7-3-5-18(21)16-19-6-4-8-22(19)24/h1,9-10,12-13,16H,3-8,11,14-15H2,(H,26,29)(H2,27,28,30)
InChIKeyBIIKYMVRLIKVQQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.19
Rot. Bonds7

About 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide

3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide (PubChem CID 145139690) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide
PubChem CID145139690
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C25H27N3O3S/c1-2-15-26-23(29)14-11-17-9-12-20(13-10-17)32(31)28-25(30)27-24-21-7-3-5-18(21)16-19-6-4-8-22(19)24/h1,9-10,12-13,16H,3-8,11,14-15H2,(H,26,29)(H2,27,28,30)
InChIKeyBIIKYMVRLIKVQQ-UHFFFAOYSA-N
XLogP3.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethoxy)phenyl]sulfinylurea
CID 145139537
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfinylurea
CID 142587954
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]sulfinylurea
CID 138532561
3-(4-bromophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 75512525
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxybutyl)pyrazol-3-yl]sulfinylurea
CID 142587935
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
1-(benzenesulfinyl)-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea
CID 153403935
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide (CID 145139690) is 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.
What is the InChIKey of 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide?
The InChIKey is BIIKYMVRLIKVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-15-26-23(29)14-11-17-9-12-20(13-10-17)32(31)28-25(30)27-24-21-7-3-5-18(21)16-19-6-4-8-22(19)24/h1,9-10,12-13,16H,3-8,11,14-15H2,(H,26,29)(H2,27,28,30).
What are the key properties of 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide?
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide has a molecular weight of 449.58 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 145139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).