1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone

C21H23N3O2S2 — CID 17489315

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)s1
InChIInChI=1S/C21H23N3O2S2/c1-14-11-17(15(2)28-14)19(25)13-27-21-16-5-3-4-6-18(16)22-20(23-21)12-24-7-9-26-10-8-24/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyIEFGIKXBIUNYLY-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.12
Rot. Bonds6

About 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone

1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 17489315) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID17489315
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)s1
InChIInChI=1S/C21H23N3O2S2/c1-14-11-17(15(2)28-14)19(25)13-27-21-16-5-3-4-6-18(16)22-20(23-21)12-24-7-9-26-10-8-24/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyIEFGIKXBIUNYLY-UHFFFAOYSA-N
XLogP4.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone with MolForge

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Related Compounds

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 55490775
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 17440826
N-[(2S)-butan-2-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 30253432
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 51928613
N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46672702
N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-(thiophen-3-ylmethyl)acetamide
CID 25451624
4-[[4-(2-phenylethylsulfanyl)quinazolin-2-yl]methyl]morpholine
CID 52545224
4-[[4-[(5-chlorothiophen-2-yl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 30091306
N-[(2-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46678950
3-(N-[2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetyl]anilino)propanamide
CID 24585303
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 25451162
N-(2,4-difluorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 16581338

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone (CID 17489315) is 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is IEFGIKXBIUNYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-11-17(15(2)28-14)19(25)13-27-21-16-5-3-4-6-18(16)22-20(23-21)12-24-7-9-26-10-8-24/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 413.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 17489315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).