1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one

C22H19ClFN5OS — CID 70069987

IUPAC1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one
SMILESNc1ncnc2cc(CC(c3cc4c(Cl)c(F)ccc4s3)N3CCNCC3=O)ccc12
InChIInChI=1S/C22H19ClFN5OS/c23-21-14-9-19(31-18(14)4-3-15(21)24)17(29-6-5-26-10-20(29)30)8-12-1-2-13-16(7-12)27-11-28-22(13)25/h1-4,7,9,11,17,26H,5-6,8,10H2,(H2,25,27,28)
InChIKeyNQBPXMSFPRAQNO-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.93
Rot. Bonds4

About 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one

1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one (PubChem CID 70069987) has the molecular formula C22H19ClFN5OS and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one
PubChem CID70069987
Molecular FormulaC22H19ClFN5OS
Molecular Weight455.95 g/mol
Exact Mass455.10
IUPAC Name1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one
SMILESNc1ncnc2cc(CC(c3cc4c(Cl)c(F)ccc4s3)N3CCNCC3=O)ccc12
InChIInChI=1S/C22H19ClFN5OS/c23-21-14-9-19(31-18(14)4-3-15(21)24)17(29-6-5-26-10-20(29)30)8-12-1-2-13-16(7-12)27-11-28-22(13)25/h1-4,7,9,11,17,26H,5-6,8,10H2,(H2,25,27,28)
InChIKeyNQBPXMSFPRAQNO-UHFFFAOYSA-N
XLogP3.93
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one?
The IUPAC name of 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one (CID 70069987) is 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one?
The canonical SMILES for 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one is Nc1ncnc2cc(CC(c3cc4c(Cl)c(F)ccc4s3)N3CCNCC3=O)ccc12.
What is the InChIKey of 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one?
The InChIKey is NQBPXMSFPRAQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5OS/c23-21-14-9-19(31-18(14)4-3-15(21)24)17(29-6-5-26-10-20(29)30)8-12-1-2-13-16(7-12)27-11-28-22(13)25/h1-4,7,9,11,17,26H,5-6,8,10H2,(H2,25,27,28).
What are the key properties of 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one?
1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one has a molecular weight of 455.95 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 70069987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).