2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene

C26H28ClN2O5S2- — CID 57467224

IUPAC2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene
SMILESCCOC(=O)NC1CCc2ccc(OCCN(c3cccs3)S(=O)[O-])cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C26H29ClN2O5S2/c1-2-33-26(30)28-24-11-9-19-8-10-21(34-13-12-29(36(31)32)25-7-4-14-35-25)17-22(19)23(24)16-18-5-3-6-20(27)15-18/h3-8,10,14-15,17,23-24H,2,9,11-13,16H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyQQRFRSHADGGTLJ-UHFFFAOYSA-M
MW548.11 g/mol
LogP5.47
Rot. Bonds10

About 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene

2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene (PubChem CID 57467224) has the molecular formula C26H28ClN2O5S2- and a molecular weight of 548.11 g/mol. Its IUPAC name is 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene.

Molecular Properties

Compound Name2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene
PubChem CID57467224
Molecular FormulaC26H28ClN2O5S2-
Molecular Weight548.11 g/mol
Exact Mass547.11
IUPAC Name2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene
SMILESCCOC(=O)NC1CCc2ccc(OCCN(c3cccs3)S(=O)[O-])cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C26H29ClN2O5S2/c1-2-33-26(30)28-24-11-9-19-8-10-21(34-13-12-29(36(31)32)25-7-4-14-35-25)17-22(19)23(24)16-18-5-3-6-20(27)15-18/h3-8,10,14-15,17,23-24H,2,9,11-13,16H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyQQRFRSHADGGTLJ-UHFFFAOYSA-M
XLogP5.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene?
The IUPAC name of 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene (CID 57467224) is 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene.
What is the SMILES notation for 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene?
The canonical SMILES for 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene is CCOC(=O)NC1CCc2ccc(OCCN(c3cccs3)S(=O)[O-])cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene?
The InChIKey is QQRFRSHADGGTLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29ClN2O5S2/c1-2-33-26(30)28-24-11-9-19-8-10-21(34-13-12-29(36(31)32)25-7-4-14-35-25)17-22(19)23(24)16-18-5-3-6-20(27)15-18/h3-8,10,14-15,17,23-24H,2,9,11-13,16H2,1H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene?
2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene has a molecular weight of 548.11 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene is sourced from PubChem (CID 57467224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).