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

C27H23N5O2S — CID 59262720

IUPAC(3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C27H23N5O2S/c28-18-11-12-32(16-18)26(33)24-14-22-23(35-24)10-9-17-15-29-27(31-25(17)22)30-19-5-4-8-21(13-19)34-20-6-2-1-3-7-20/h1-10,13-15,18H,11-12,16,28H2,(H,29,30,31)
InChIKeyKZZWXOKAYJTNOV-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.55
Rot. Bonds5

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

(3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 59262720) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID59262720
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name(3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESNC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C27H23N5O2S/c28-18-11-12-32(16-18)26(33)24-14-22-23(35-24)10-9-17-15-29-27(31-25(17)22)30-19-5-4-8-21(13-19)34-20-6-2-1-3-7-20/h1-10,13-15,18H,11-12,16,28H2,(H,29,30,31)
InChIKeyKZZWXOKAYJTNOV-UHFFFAOYSA-N
XLogP5.55
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 59262720) is (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone is NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(Oc6ccccc6)c5)nc43)s2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is KZZWXOKAYJTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c28-18-11-12-32(16-18)26(33)24-14-22-23(35-24)10-9-17-15-29-27(31-25(17)22)30-19-5-4-8-21(13-19)34-20-6-2-1-3-7-20/h1-10,13-15,18H,11-12,16,28H2,(H,29,30,31).
What are the key properties of (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
(3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 481.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 59262720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).