[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

C28H25N5OS — CID 59262751

IUPAC[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32)
InChIKeyMLLMTSZZLVEQDC-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.22
Rot. Bonds5

About [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262751) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262751
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32)
InChIKeyMLLMTSZZLVEQDC-UHFFFAOYSA-N
XLogP5.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756
[2-(2-phenylethylamino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262640
piperazin-1-yl-[2-(2-pyridin-3-ylethylamino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262611
[2-[[(1S,2R)-2-phenylcyclopropyl]amino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262818
1-[4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 59262748
7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one
CID 158802073
(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262706
3-[[8-(3-aminopyrrolidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinic acid
CID 70947123
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262879
3-[[2-(4-aminopiperidine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;[2-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-[(4-methylsulfonylphenyl)methylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 158861665
[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
CID 143037321

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262751) is [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is O=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1.
What is the InChIKey of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is MLLMTSZZLVEQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32).
What are the key properties of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 479.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).