1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone

C22H25N3O3S2 — CID 176571808

IUPAC1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C)CC4)s3)c2c1
InChIInChI=1S/C22H25N3O3S2/c1-14-23-17-5-4-15(28-3)12-16(17)21(24-14)29-13-18(26)19-6-7-20(30-19)22(27)8-10-25(2)11-9-22/h4-7,12,27H,8-11,13H2,1-3H3
InChIKeyLQLSRNYXTGLQDQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.90
Rot. Bonds6

About 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone

1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 176571808) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID176571808
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C)CC4)s3)c2c1
InChIInChI=1S/C22H25N3O3S2/c1-14-23-17-5-4-15(28-3)12-16(17)21(24-14)29-13-18(26)19-6-7-20(30-19)22(27)8-10-25(2)11-9-22/h4-7,12,27H,8-11,13H2,1-3H3
InChIKeyLQLSRNYXTGLQDQ-UHFFFAOYSA-N
XLogP3.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 176571650
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(7-methoxyquinolin-4-yl)sulfanylethanone
CID 176571803
1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571799
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571766
(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
CID 178131047
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,3R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]thiophen-2-yl]ethanone
CID 176571771
1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
CID 176571670
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 178131032
3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178130763

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone (CID 176571808) is 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone is COc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C)CC4)s3)c2c1.
What is the InChIKey of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is LQLSRNYXTGLQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-23-17-5-4-15(28-3)12-16(17)21(24-14)29-13-18(26)19-6-7-20(30-19)22(27)8-10-25(2)11-9-22/h4-7,12,27H,8-11,13H2,1-3H3.
What are the key properties of 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 443.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 176571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).