2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran

C22H19N2O6S2- — CID 57187007

IUPAC2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
SMILESO=C(CCC(C(=O)O)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-])NCc1cccs1
InChIInChI=1S/C22H20N2O6S2/c25-21(23-13-15-4-3-11-31-15)10-8-18(22(26)27)24(32(28)29)14-7-9-20-17(12-14)16-5-1-2-6-19(16)30-20/h1-7,9,11-12,18H,8,10,13H2,(H,23,25)(H,26,27)(H,28,29)/p-1
InChIKeyFSKGGXMQIZCPPA-UHFFFAOYSA-M
MW471.54 g/mol
LogP3.80
Rot. Bonds9

About 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran

2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran (PubChem CID 57187007) has the molecular formula C22H19N2O6S2- and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran.

Molecular Properties

Compound Name2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
PubChem CID57187007
Molecular FormulaC22H19N2O6S2-
Molecular Weight471.54 g/mol
Exact Mass471.07
IUPAC Name2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
SMILESO=C(CCC(C(=O)O)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-])NCc1cccs1
InChIInChI=1S/C22H20N2O6S2/c25-21(23-13-15-4-3-11-31-15)10-8-18(22(26)27)24(32(28)29)14-7-9-20-17(12-14)16-5-1-2-6-19(16)30-20/h1-7,9,11-12,18H,8,10,13H2,(H,23,25)(H,26,27)(H,28,29)/p-1
InChIKeyFSKGGXMQIZCPPA-UHFFFAOYSA-M
XLogP3.80
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
CID 57215711
N-dibenzofuran-2-yl-4-thiophen-2-ylbutanamide
CID 16552293
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 39050613
N'-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 41037019
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
2-(N-sulfinoanilino)dibenzofuran
CID 57088845
4-(3,4-dimethylphenyl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 35009611
3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
CID 60832973
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 9116198
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran?
The IUPAC name of 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran (CID 57187007) is 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran.
What is the SMILES notation for 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran?
The canonical SMILES for 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran is O=C(CCC(C(=O)O)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-])NCc1cccs1.
What is the InChIKey of 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran?
The InChIKey is FSKGGXMQIZCPPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N2O6S2/c25-21(23-13-15-4-3-11-31-15)10-8-18(22(26)27)24(32(28)29)14-7-9-20-17(12-14)16-5-1-2-6-19(16)30-20/h1-7,9,11-12,18H,8,10,13H2,(H,23,25)(H,26,27)(H,28,29)/p-1.
What are the key properties of 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran?
2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran has a molecular weight of 471.54 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran is sourced from PubChem (CID 57187007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).