(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C27H23N5OS — CID 59262604

IUPAC(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C27H23N5OS/c28-20-11-12-32(16-20)26(33)24-14-22-23(34-24)10-9-19-15-29-27(31-25(19)22)30-21-8-4-7-18(13-21)17-5-2-1-3-6-17/h1-10,13-15,20H,11-12,16,28H2,(H,29,30,31)
InChIKeyUHNJXGIRFPFQHX-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.43
Rot. Bonds4

About (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262604) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262604
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C27H23N5OS/c28-20-11-12-32(16-20)26(33)24-14-22-23(34-24)10-9-19-15-29-27(31-25(19)22)30-21-8-4-7-18(13-21)17-5-2-1-3-6-17/h1-10,13-15,20H,11-12,16,28H2,(H,29,30,31)
InChIKeyUHNJXGIRFPFQHX-UHFFFAOYSA-N
XLogP5.43
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262604) is (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is UHNJXGIRFPFQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c28-20-11-12-32(16-20)26(33)24-14-22-23(34-24)10-9-19-15-29-27(31-25(19)22)30-21-8-4-7-18(13-21)17-5-2-1-3-6-17/h1-10,13-15,20H,11-12,16,28H2,(H,29,30,31).
What are the key properties of (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 465.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).