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

C25H32N4O3S — CID 55490775

IUPAC1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C
InChIInChI=1S/C25H32N4O3S/c1-18-15-21(19(2)29(18)9-6-12-31-3)23(30)17-33-25-20-7-4-5-8-22(20)26-24(27-25)16-28-10-13-32-14-11-28/h4-5,7-8,15H,6,9-14,16-17H2,1-3H3
InChIKeyRONKGIGYNSLDOW-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.89
Rot. Bonds10

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

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 55490775) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID55490775
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C
InChIInChI=1S/C25H32N4O3S/c1-18-15-21(19(2)29(18)9-6-12-31-3)23(30)17-33-25-20-7-4-5-8-22(20)26-24(27-25)16-28-10-13-32-14-11-28/h4-5,7-8,15H,6,9-14,16-17H2,1-3H3
InChIKeyRONKGIGYNSLDOW-UHFFFAOYSA-N
XLogP3.89
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 17489315
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
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-methylphenoxy)ethyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 25451435
N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46672702
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46679323
3-(N-[2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetyl]anilino)propanamide
CID 24585303
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4805168
4-[[4-(2-phenylethylsulfanyl)quinazolin-2-yl]methyl]morpholine
CID 52545224
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7546229

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone (CID 55490775) is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone is COCCCn1c(C)cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C.
What is the InChIKey of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is RONKGIGYNSLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-18-15-21(19(2)29(18)9-6-12-31-3)23(30)17-33-25-20-7-4-5-8-22(20)26-24(27-25)16-28-10-13-32-14-11-28/h4-5,7-8,15H,6,9-14,16-17H2,1-3H3.
What are the key properties of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone?
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 468.62 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 55490775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).