1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone

C22H21ClFN3O4S2 — CID 176571670

IUPAC1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
SMILESCc1nc(SCC(=O)c2ccc(C3(O)CCN(C(=O)CO)CC3)s2)c2cc(Cl)c(F)cc2n1
InChIInChI=1S/C22H21ClFN3O4S2/c1-12-25-16-9-15(24)14(23)8-13(16)21(26-12)32-11-17(29)18-2-3-19(33-18)22(31)4-6-27(7-5-22)20(30)10-28/h2-3,8-9,28,31H,4-7,10-11H2,1H3
InChIKeyJJUMVFSHZMJQHB-UHFFFAOYSA-N
MW510.01 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone

1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 176571670) has the molecular formula C22H21ClFN3O4S2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
PubChem CID176571670
Molecular FormulaC22H21ClFN3O4S2
Molecular Weight510.01 g/mol
Exact Mass509.06
IUPAC Name1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
SMILESCc1nc(SCC(=O)c2ccc(C3(O)CCN(C(=O)CO)CC3)s2)c2cc(Cl)c(F)cc2n1
InChIInChI=1S/C22H21ClFN3O4S2/c1-12-25-16-9-15(24)14(23)8-13(16)21(26-12)32-11-17(29)18-2-3-19(33-18)22(31)4-6-27(7-5-22)20(30)10-28/h2-3,8-9,28,31H,4-7,10-11H2,1H3
InChIKeyJJUMVFSHZMJQHB-UHFFFAOYSA-N
XLogP3.57
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone (CID 176571670) is 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone is Cc1nc(SCC(=O)c2ccc(C3(O)CCN(C(=O)CO)CC3)s2)c2cc(Cl)c(F)cc2n1.
What is the InChIKey of 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is JJUMVFSHZMJQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4S2/c1-12-25-16-9-15(24)14(23)8-13(16)21(26-12)32-11-17(29)18-2-3-19(33-18)22(31)4-6-27(7-5-22)20(30)10-28/h2-3,8-9,28,31H,4-7,10-11H2,1H3.
What are the key properties of 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 510.01 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 176571670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).