3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine

C20H21N5O3S2 — CID 57284068

IUPAC3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine
SMILES[H]/N=C(\N)c1cc(CN2CCC(N(c3ccc4cc(N)ccc4c3)S(=O)O)C2=O)cs1
InChIInChI=1S/C20H21N5O3S2/c21-15-3-1-14-9-16(4-2-13(14)8-15)25(30(27)28)17-5-6-24(20(17)26)10-12-7-18(19(22)23)29-11-12/h1-4,7-9,11,17H,5-6,10,21H2,(H3,22,23)(H,27,28)
InChIKeyKGROCDPYDBHSPF-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.51
Rot. Bonds6

About 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine

3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine (PubChem CID 57284068) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine.

Molecular Properties

Compound Name3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine
PubChem CID57284068
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine
SMILES[H]/N=C(\N)c1cc(CN2CCC(N(c3ccc4cc(N)ccc4c3)S(=O)O)C2=O)cs1
InChIInChI=1S/C20H21N5O3S2/c21-15-3-1-14-9-16(4-2-13(14)8-15)25(30(27)28)17-5-6-24(20(17)26)10-12-7-18(19(22)23)29-11-12/h1-4,7-9,11,17H,5-6,10,21H2,(H3,22,23)(H,27,28)
InChIKeyKGROCDPYDBHSPF-UHFFFAOYSA-N
XLogP2.51
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine?
The IUPAC name of 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine (CID 57284068) is 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine.
What is the SMILES notation for 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine?
The canonical SMILES for 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine is [H]/N=C(\N)c1cc(CN2CCC(N(c3ccc4cc(N)ccc4c3)S(=O)O)C2=O)cs1.
What is the InChIKey of 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine?
The InChIKey is KGROCDPYDBHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c21-15-3-1-14-9-16(4-2-13(14)8-15)25(30(27)28)17-5-6-24(20(17)26)10-12-7-18(19(22)23)29-11-12/h1-4,7-9,11,17H,5-6,10,21H2,(H3,22,23)(H,27,28).
What are the key properties of 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine?
3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine has a molecular weight of 443.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine is sourced from PubChem (CID 57284068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).