1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone

C22H25N3O3S2 — CID 176571799

IUPAC1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@H]4CCN(C)C[C@@H]4O)s3)c2c1
InChIInChI=1S/C22H25N3O3S2/c1-13-23-17-5-4-14(28-3)10-16(17)22(24-13)29-12-19(27)21-7-6-20(30-21)15-8-9-25(2)11-18(15)26/h4-7,10,15,18,26H,8-9,11-12H2,1-3H3/t15-,18-/m0/s1
InChIKeyXVYNIGIVBJPDMF-YJBOKZPZSA-N
MW443.59 g/mol
LogP3.76
Rot. Bonds6

About 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone

1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 176571799) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID176571799
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@H]4CCN(C)C[C@@H]4O)s3)c2c1
InChIInChI=1S/C22H25N3O3S2/c1-13-23-17-5-4-14(28-3)10-16(17)22(24-13)29-12-19(27)21-7-6-20(30-21)15-8-9-25(2)11-18(15)26/h4-7,10,15,18,26H,8-9,11-12H2,1-3H3/t15-,18-/m0/s1
InChIKeyXVYNIGIVBJPDMF-YJBOKZPZSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
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-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 176571650
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 178131032
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
3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178130763
(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
(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 178131011
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone (CID 176571799) is 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone is COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@H]4CCN(C)C[C@@H]4O)s3)c2c1.
What is the InChIKey of 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is XVYNIGIVBJPDMF-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-13-23-17-5-4-14(28-3)10-16(17)22(24-13)29-12-19(27)21-7-6-20(30-21)15-8-9-25(2)11-18(15)26/h4-7,10,15,18,26H,8-9,11-12H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone?
1-[5-[(3R,4S)-3-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 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 176571799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).