3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid

C21H19N5O3S2 — CID 70947123

IUPAC3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(=O)O)c5)nc43)s2)C1
InChIInChI=1S/C21H19N5O3S2/c22-13-6-7-26(11-13)20(27)18-9-16-17(30-18)5-4-12-10-23-21(25-19(12)16)24-14-2-1-3-15(8-14)31(28)29/h1-5,8-10,13H,6-7,11,22H2,(H,28,29)(H,23,24,25)
InChIKeyYDBMNWIIUPOSBN-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.34
Rot. Bonds4

About 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid

3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid (PubChem CID 70947123) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid
PubChem CID70947123
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(=O)O)c5)nc43)s2)C1
InChIInChI=1S/C21H19N5O3S2/c22-13-6-7-26(11-13)20(27)18-9-16-17(30-18)5-4-12-10-23-21(25-19(12)16)24-14-2-1-3-15(8-14)31(28)29/h1-5,8-10,13H,6-7,11,22H2,(H,28,29)(H,23,24,25)
InChIKeyYDBMNWIIUPOSBN-UHFFFAOYSA-N
XLogP3.34
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid?
The IUPAC name of 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid (CID 70947123) is 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid?
The canonical SMILES for 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid is NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(=O)O)c5)nc43)s2)C1.
What is the InChIKey of 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid?
The InChIKey is YDBMNWIIUPOSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c22-13-6-7-26(11-13)20(27)18-9-16-17(30-18)5-4-12-10-23-21(25-19(12)16)24-14-2-1-3-15(8-14)31(28)29/h1-5,8-10,13H,6-7,11,22H2,(H,28,29)(H,23,24,25).
What are the key properties of 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid?
3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid has a molecular weight of 453.55 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 70947123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).